[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate

C31H41N3O3 — CID 143893397

IUPAC[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCc1cc(NC(=O)CCC2CC3(CCN2)CC[C@@H]3OC(=O)C2(c3ccccc3)CCCCCC2)ccn1
InChIInChI=1S/C31H41N3O3/c1-23-21-25(14-19-32-23)34-28(35)12-11-26-22-30(18-20-33-26)17-13-27(30)37-29(36)31(15-7-2-3-8-16-31)24-9-5-4-6-10-24/h4-6,9-10,14,19,21,26-27,33H,2-3,7-8,11-13,15-18,20,22H2,1H3,(H,32,34,35)/t26?,27-,30?/m0/s1
InChIKeyKZRKGNGLYVTCNL-RITVZFNQSA-N
MW503.69 g/mol
LogP5.84
Rot. Bonds7

About [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate

[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 143893397) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID143893397
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCc1cc(NC(=O)CCC2CC3(CCN2)CC[C@@H]3OC(=O)C2(c3ccccc3)CCCCCC2)ccn1
InChIInChI=1S/C31H41N3O3/c1-23-21-25(14-19-32-23)34-28(35)12-11-26-22-30(18-20-33-26)17-13-27(30)37-29(36)31(15-7-2-3-8-16-31)24-9-5-4-6-10-24/h4-6,9-10,14,19,21,26-27,33H,2-3,7-8,11-13,15-18,20,22H2,1H3,(H,32,34,35)/t26?,27-,30?/m0/s1
InChIKeyKZRKGNGLYVTCNL-RITVZFNQSA-N
XLogP5.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-4-pyridinyl)-3-piperidin-3-ylpropanamide
CID 79241024
[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate
CID 163922966
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79235812
N-(2-methyl-4-pyridinyl)-2-phenoxyacetamide
CID 110756814
1-(2-methoxyphenyl)-N-(2-methyl-4-pyridinyl)cyclopropane-1-carboxamide
CID 110439650
N-(2-methyl-4-pyridinyl)butanamide
CID 78910950
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate
CID 90705729
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
N-(2-methyl-4-pyridinyl)-3-oxo-3-phenylpropanamide
CID 110463363
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
1-[(2-methyl-4-pyridinyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 79240228
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611557

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 143893397) is [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate is Cc1cc(NC(=O)CCC2CC3(CCN2)CC[C@@H]3OC(=O)C2(c3ccccc3)CCCCCC2)ccn1.
What is the InChIKey of [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is KZRKGNGLYVTCNL-RITVZFNQSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-23-21-25(14-19-32-23)34-28(35)12-11-26-22-30(18-20-33-26)17-13-27(30)37-29(36)31(15-7-2-3-8-16-31)24-9-5-4-6-10-24/h4-6,9-10,14,19,21,26-27,33H,2-3,7-8,11-13,15-18,20,22H2,1H3,(H,32,34,35)/t26?,27-,30?/m0/s1.
What are the key properties of [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 503.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 143893397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).