4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine

C18H32N4 — CID 176569261

IUPAC4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine
SMILESNC1CCC(C2C=C(C3CNC4NCCCC43)CNC2)CC1
InChIInChI=1S/C18H32N4/c19-15-5-3-12(4-6-15)13-8-14(10-20-9-13)17-11-22-18-16(17)2-1-7-21-18/h8,12-13,15-18,20-22H,1-7,9-11,19H2
InChIKeyVIRPSZFWRSOHPK-UHFFFAOYSA-N
MW304.48 g/mol
LogP1.19
Rot. Bonds2

About 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine

4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine (PubChem CID 176569261) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine
PubChem CID176569261
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine
SMILESNC1CCC(C2C=C(C3CNC4NCCCC43)CNC2)CC1
InChIInChI=1S/C18H32N4/c19-15-5-3-12(4-6-15)13-8-14(10-20-9-13)17-11-22-18-16(17)2-1-7-21-18/h8,12-13,15-18,20-22H,1-7,9-11,19H2
InChIKeyVIRPSZFWRSOHPK-UHFFFAOYSA-N
XLogP1.19
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine with MolForge

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Related Compounds

6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
CID 163646793
(1R)-1-[5-cyclohexyl-3-(5-methylhexan-2-yl)cyclohex-3-en-1-yl]-N-[(1R)-1-(2-methyl-1,3-diazinan-5-yl)ethyl]propan-1-amine
CID 70233333
5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 89098721
2,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-pyrido[2,3-b]indole
CID 132001469
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyridine
CID 141203781
6-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569091
3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569151
6-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569165
5-methyl-3-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569225
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-amine
CID 176569664
(Z)-N,4-dimethyl-2-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-en-1-amine
CID 176569702

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine?
The IUPAC name of 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine (CID 176569261) is 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine is NC1CCC(C2C=C(C3CNC4NCCCC43)CNC2)CC1.
What is the InChIKey of 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine?
The InChIKey is VIRPSZFWRSOHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c19-15-5-3-12(4-6-15)13-8-14(10-20-9-13)17-11-22-18-16(17)2-1-7-21-18/h8,12-13,15-18,20-22H,1-7,9-11,19H2.
What are the key properties of 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine?
4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine has a molecular weight of 304.48 g/mol, XLogP of 1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 176569261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).