9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane

C62H126N10 — CID 163866224

IUPAC9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane
SMILESCC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CCC(C1)N(C(C)C)C2.CC(C)N1CC2CN(C(C)C)C(C1)C(C)(C)C2.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCCN(C(C)C)CC1
InChIInChI=1S/C15H30N2.C13H26N2.C12H24N2.C11H22N2.C11H24N2/c1-11(2)16-8-13-7-15(5,6)14(10-16)17(9-13)12(3)4;1-10(2)14-7-12-5-6-13(9-14)15(8-12)11(3)4;1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-10(2)12-6-5-7-13(9-8-12)11(3)4/h11-14H,7-10H2,1-6H3;10-13H,5-9H2,1-4H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyPGVZCHXRMJHXEL-UHFFFAOYSA-N
MW1011.76 g/mol
LogP10.07
Rot. Bonds10

About 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane

9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane (PubChem CID 163866224) has the molecular formula C62H126N10 and a molecular weight of 1011.76 g/mol. Its IUPAC name is 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane
PubChem CID163866224
Molecular FormulaC62H126N10
Molecular Weight1011.76 g/mol
Exact Mass1011.02
IUPAC Name9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane
SMILESCC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CCC(C1)N(C(C)C)C2.CC(C)N1CC2CN(C(C)C)C(C1)C(C)(C)C2.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCCN(C(C)C)CC1
InChIInChI=1S/C15H30N2.C13H26N2.C12H24N2.C11H22N2.C11H24N2/c1-11(2)16-8-13-7-15(5,6)14(10-16)17(9-13)12(3)4;1-10(2)14-7-12-5-6-13(9-14)15(8-12)11(3)4;1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-10(2)12-6-5-7-13(9-8-12)11(3)4/h11-14H,7-10H2,1-6H3;10-13H,5-9H2,1-4H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyPGVZCHXRMJHXEL-UHFFFAOYSA-N
XLogP10.07
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.76
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane?
The IUPAC name of 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane (CID 163866224) is 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane.
What is the SMILES notation for 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane?
The canonical SMILES for 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane is CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CCC(C1)N(C(C)C)C2.CC(C)N1CC2CN(C(C)C)C(C1)C(C)(C)C2.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCCN(C(C)C)CC1.
What is the InChIKey of 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane?
The InChIKey is PGVZCHXRMJHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2.C13H26N2.C12H24N2.C11H22N2.C11H24N2/c1-11(2)16-8-13-7-15(5,6)14(10-16)17(9-13)12(3)4;1-10(2)14-7-12-5-6-13(9-14)15(8-12)11(3)4;1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-10(2)12-6-5-7-13(9-8-12)11(3)4/h11-14H,7-10H2,1-6H3;10-13H,5-9H2,1-4H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;10-11H,5-9H2,1-4H3.
What are the key properties of 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane?
9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane has a molecular weight of 1011.76 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,6-di(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-1,4-diazepane is sourced from PubChem (CID 163866224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).