5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane

C101H198N18O5 — CID 157479283

IUPAC5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane
SMILESC.CC(C)(C)N1C(=O)CN2CCC1CC2.CC(C)(C)N1C2CCCC1CNC2.CC(C)(C)N1CC2CNC(C2)C1.CC(C)(C)N1CC2CNCC2CC1=O.CC(C)(C)N1CC2COCC(CC1=O)N2.CC(C)(C)N1CCC2COCC(C1)N2.CC(C)(C)N1CCCC2CCCN2C1.CC(C)(C)N1CCCC2CCNC2C1.CC(C)(C)N1CCN2CCC1CC2
InChIInChI=1S/2C12H24N2.C11H20N2O2.2C11H20N2O.C11H22N2O.2C11H22N2.C10H20N2.CH4/c1-12(2,3)14-9-5-7-11-6-4-8-13(11)10-14;1-12(2,3)14-8-4-5-10-6-7-13-11(10)9-14;1-11(2,3)13-5-9-7-15-6-8(12-9)4-10(13)14;1-11(2,3)13-7-9-6-12-5-8(9)4-10(13)14;1-11(2,3)13-9-4-6-12(7-5-9)8-10(13)14;1-11(2,3)13-5-4-9-7-14-8-10(6-13)12-9;1-11(2,3)13-9-8-12-6-4-10(13)5-7-12;1-11(2,3)13-9-5-4-6-10(13)8-12-7-9;1-10(2,3)12-6-8-4-9(7-12)11-5-8;/h11H,4-10H2,1-3H3;10-11,13H,4-9H2,1-3H3;8-9,12H,4-7H2,1-3H3;8-9,12H,4-7H2,1-3H3;9H,4-8H2,1-3H3;9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3;1H4
InChIKeyBVYVNYCOVIGIJV-UHFFFAOYSA-N
MW1744.82 g/mol
LogP12.22
Rot. Bonds

About 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane

5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane (PubChem CID 157479283) has the molecular formula C101H198N18O5 and a molecular weight of 1744.82 g/mol. Its IUPAC name is 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane.

Molecular Properties

Compound Name5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane
PubChem CID157479283
Molecular FormulaC101H198N18O5
Molecular Weight1744.82 g/mol
Exact Mass1743.58
IUPAC Name5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane
SMILESC.CC(C)(C)N1C(=O)CN2CCC1CC2.CC(C)(C)N1C2CCCC1CNC2.CC(C)(C)N1CC2CNC(C2)C1.CC(C)(C)N1CC2CNCC2CC1=O.CC(C)(C)N1CC2COCC(CC1=O)N2.CC(C)(C)N1CCC2COCC(C1)N2.CC(C)(C)N1CCCC2CCCN2C1.CC(C)(C)N1CCCC2CCNC2C1.CC(C)(C)N1CCN2CCC1CC2
InChIInChI=1S/2C12H24N2.C11H20N2O2.2C11H20N2O.C11H22N2O.2C11H22N2.C10H20N2.CH4/c1-12(2,3)14-9-5-7-11-6-4-8-13(11)10-14;1-12(2,3)14-8-4-5-10-6-7-13-11(10)9-14;1-11(2,3)13-5-9-7-15-6-8(12-9)4-10(13)14;1-11(2,3)13-7-9-6-12-5-8(9)4-10(13)14;1-11(2,3)13-9-4-6-12(7-5-9)8-10(13)14;1-11(2,3)13-5-4-9-7-14-8-10(6-13)12-9;1-11(2,3)13-9-8-12-6-4-10(13)5-7-12;1-11(2,3)13-9-5-4-6-10(13)8-12-7-9;1-10(2,3)12-6-8-4-9(7-12)11-5-8;/h11H,4-10H2,1-3H3;10-11,13H,4-9H2,1-3H3;8-9,12H,4-7H2,1-3H3;8-9,12H,4-7H2,1-3H3;9H,4-8H2,1-3H3;9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3;1H4
InChIKeyBVYVNYCOVIGIJV-UHFFFAOYSA-N
XLogP12.22
TPSA180.73 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001744.82
LogP ≤ 512.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane?
The IUPAC name of 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane (CID 157479283) is 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane.
What is the SMILES notation for 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane?
The canonical SMILES for 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane is C.CC(C)(C)N1C(=O)CN2CCC1CC2.CC(C)(C)N1C2CCCC1CNC2.CC(C)(C)N1CC2CNC(C2)C1.CC(C)(C)N1CC2CNCC2CC1=O.CC(C)(C)N1CC2COCC(CC1=O)N2.CC(C)(C)N1CCC2COCC(C1)N2.CC(C)(C)N1CCCC2CCCN2C1.CC(C)(C)N1CCCC2CCNC2C1.CC(C)(C)N1CCN2CCC1CC2.
What is the InChIKey of 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane?
The InChIKey is BVYVNYCOVIGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24N2.C11H20N2O2.2C11H20N2O.C11H22N2O.2C11H22N2.C10H20N2.CH4/c1-12(2,3)14-9-5-7-11-6-4-8-13(11)10-14;1-12(2,3)14-8-4-5-10-6-7-13-11(10)9-14;1-11(2,3)13-5-9-7-15-6-8(12-9)4-10(13)14;1-11(2,3)13-7-9-6-12-5-8(9)4-10(13)14;1-11(2,3)13-9-4-6-12(7-5-9)8-10(13)14;1-11(2,3)13-5-4-9-7-14-8-10(6-13)12-9;1-11(2,3)13-9-8-12-6-4-10(13)5-7-12;1-11(2,3)13-9-5-4-6-10(13)8-12-7-9;1-10(2,3)12-6-8-4-9(7-12)11-5-8;/h11H,4-10H2,1-3H3;10-11,13H,4-9H2,1-3H3;8-9,12H,4-7H2,1-3H3;8-9,12H,4-7H2,1-3H3;9H,4-8H2,1-3H3;9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3;1H4.
What are the key properties of 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane?
5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane has a molecular weight of 1744.82 g/mol, XLogP of 12.22, 0 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3,3a,4,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonan-3-one;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decan-4-one;methane is sourced from PubChem (CID 157479283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).