4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H31N3 — CID 66212234

IUPAC4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)N1CCCC(N2CC3CNCC3C2C)CC1
InChIInChI=1S/C16H31N3/c1-12(2)18-7-4-5-15(6-8-18)19-11-14-9-17-10-16(14)13(19)3/h12-17H,4-11H2,1-3H3
InChIKeyWLEGYATUWWTYSX-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.79
Rot. Bonds2

About 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212234) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212234
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)N1CCCC(N2CC3CNCC3C2C)CC1
InChIInChI=1S/C16H31N3/c1-12(2)18-7-4-5-15(6-8-18)19-11-14-9-17-10-16(14)13(19)3/h12-17H,4-11H2,1-3H3
InChIKeyWLEGYATUWWTYSX-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-cyclopropyl-4-methyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 83846582
4-methyl-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211470
5-(3-methoxycyclobutyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106822959
[3-methyl-1-(1-propan-2-ylazepan-4-yl)piperidin-2-yl]methanamine
CID 65077738
1-methyl-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrrolidin-2-one
CID 66208843
4-methyl-5-(2-methyloxan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213020
(3aS,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 89279389
4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209077
4-(3-piperazin-1-ylazetidin-1-yl)-1-propan-2-ylazepane
CID 66203370
1-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 171743044
4-methyl-5-(6-oxaspiro[4.5]decan-9-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79899136
(2R)-2-methyl-4-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 169054191

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212234) is 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)N1CCCC(N2CC3CNCC3C2C)CC1.
What is the InChIKey of 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is WLEGYATUWWTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-12(2)18-7-4-5-15(6-8-18)19-11-14-9-17-10-16(14)13(19)3/h12-17H,4-11H2,1-3H3.
What are the key properties of 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 265.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).