4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde

C26H38N4O — CID 145451462

IUPAC4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde
SMILESCNC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1.O=Cc1cccc2ncccc12
InChIInChI=1S/C16H31N3.C10H7NO/c1-17-16-4-2-13(3-5-16)6-8-19-9-7-14-10-18-11-15(14)12-19;12-7-8-3-1-5-10-9(8)4-2-6-11-10/h13-18H,2-12H2,1H3;1-7H/t13?,14-,15+,16?;/m0./s1
InChIKeyXZNAUJDLQHTBTM-DVYVPOGLSA-N
MW422.62 g/mol
LogP3.74
Rot. Bonds5

About 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde

4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde (PubChem CID 145451462) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde
PubChem CID145451462
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde
SMILESCNC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1.O=Cc1cccc2ncccc12
InChIInChI=1S/C16H31N3.C10H7NO/c1-17-16-4-2-13(3-5-16)6-8-19-9-7-14-10-18-11-15(14)12-19;12-7-8-3-1-5-10-9(8)4-2-6-11-10/h13-18H,2-12H2,1H3;1-7H/t13?,14-,15+,16?;/m0./s1
InChIKeyXZNAUJDLQHTBTM-DVYVPOGLSA-N
XLogP3.74
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde with MolForge

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Related Compounds

N-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138670641
N-[4-[2-[(3aS)-2-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 145451582
2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone
CID 157447250
quinoline-5-carbaldehyde;hydrochloride
CID 174461977
N-(1-methylpyrrolidin-3-yl)quinolin-5-amine
CID 62975948
N-methyl-1-(4-methylmorpholin-2-yl)-1-quinolin-5-ylmethanamine
CID 81231144
N-[4-[2-[2-(4-methylpiperidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671002
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 11576059
1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 145452142
N-[4-[2-(2-methoxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671303
2-(1-quinolin-5-ylsulfonylpyrrolidin-3-yl)ethanol
CID 115745017
quinolin-4-yl N-[4-[2-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]carbamate
CID 90309345

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde?
The IUPAC name of 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde (CID 145451462) is 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde.
What is the SMILES notation for 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde?
The canonical SMILES for 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde is CNC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1.O=Cc1cccc2ncccc12.
What is the InChIKey of 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde?
The InChIKey is XZNAUJDLQHTBTM-DVYVPOGLSA-N. The full InChI is InChI=1S/C16H31N3.C10H7NO/c1-17-16-4-2-13(3-5-16)6-8-19-9-7-14-10-18-11-15(14)12-19;12-7-8-3-1-5-10-9(8)4-2-6-11-10/h13-18H,2-12H2,1H3;1-7H/t13?,14-,15+,16?;/m0./s1.
What are the key properties of 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde?
4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde has a molecular weight of 422.62 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]-N-methylcyclohexan-1-amine;quinoline-5-carbaldehyde is sourced from PubChem (CID 145451462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).