cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone

C27H38N4O2 — CID 70893778

IUPACcyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc2cccnc2c1N1CCCN(C[C@@H]2CCCN(C(=O)C3CCCC3)C2)CC1
InChIInChI=1S/C27H38N4O2/c1-33-24-12-11-22-10-4-13-28-25(22)26(24)30-16-6-14-29(17-18-30)19-21-7-5-15-31(20-21)27(32)23-8-2-3-9-23/h4,10-13,21,23H,2-3,5-9,14-20H2,1H3/t21-/m0/s1
InChIKeyIPHHYOLBMITMJF-NRFANRHFSA-N
MW450.63 g/mol
LogP4.18
Rot. Bonds5

About cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone

cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 70893778) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID70893778
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Namecyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc2cccnc2c1N1CCCN(C[C@@H]2CCCN(C(=O)C3CCCC3)C2)CC1
InChIInChI=1S/C27H38N4O2/c1-33-24-12-11-22-10-4-13-28-25(22)26(24)30-16-6-14-29(17-18-30)19-21-7-5-15-31(20-21)27(32)23-8-2-3-9-23/h4,10-13,21,23H,2-3,5-9,14-20H2,1H3/t21-/m0/s1
InChIKeyIPHHYOLBMITMJF-NRFANRHFSA-N
XLogP4.18
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-cyclopentyl-1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]ethanone
CID 70893779
tert-butyl 4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidine-1-carboxylate
CID 46206314
cyclohexyl-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52507166
4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-4,5-dihydro-1,3-thiazole
CID 163878150
tert-butyl 3-[3-hydroxy-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]piperidine-1-carboxylate
CID 70893770
1-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 70823321
cyclohexyl-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone;cyclopentyl-[3-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butyl]piperidin-1-yl]methanone;ethyl 3-[[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propanoyl]amino]propanoate;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide
CID 161314472
cyclopentyl-[4-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone;3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(oxolan-2-ylmethyl)-3-(1-phenylpyrazol-3-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 160517579
4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole
CID 46204060
(3,4-dimethoxyphenyl)-[1-(quinolin-8-ylmethyl)piperidin-3-yl]methanone
CID 45238376
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanoic acid
CID 59366189
3-(2-tert-butyl-1,3-thiazol-4-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
CID 70893896

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone (CID 70893778) is cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone is COc1ccc2cccnc2c1N1CCCN(C[C@@H]2CCCN(C(=O)C3CCCC3)C2)CC1.
What is the InChIKey of cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is IPHHYOLBMITMJF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-33-24-12-11-22-10-4-13-28-25(22)26(24)30-16-6-14-29(17-18-30)19-21-7-5-15-31(20-21)27(32)23-8-2-3-9-23/h4,10-13,21,23H,2-3,5-9,14-20H2,1H3/t21-/m0/s1.
What are the key properties of cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone?
cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 450.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3S)-3-[[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 70893778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).