ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate

C25H35N3O5 — CID 42247794

IUPACethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)C1
InChIInChI=1S/C25H35N3O5/c1-2-33-25(32)17-8-7-13-27(14-17)24(31)21-16-28(19-11-12-19)15-20(22(21)29)23(30)26-18-9-5-3-4-6-10-18/h15-19H,2-14H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyCEHUTCAIEQSDCQ-KRWDZBQOSA-N
MW457.57 g/mol
LogP3.05
Rot. Bonds6

About ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 42247794) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate
PubChem CID42247794
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nameethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)C1
InChIInChI=1S/C25H35N3O5/c1-2-33-25(32)17-8-7-13-27(14-17)24(31)21-16-28(19-11-12-19)15-20(22(21)29)23(30)26-18-9-5-3-4-6-10-18/h15-19H,2-14H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyCEHUTCAIEQSDCQ-KRWDZBQOSA-N
XLogP3.05
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyl-N-cyclopentyl-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 26339108
N-cyclohexyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 42499907
N-cyclohexyl-1-cyclopropyl-5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
CID 42432926
1-cyclohexyl-N-cyclopropyl-5-(2-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
CID 45240202
methyl (2S,3S)-2-[[1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carbonyl]amino]-3-methylpentanoate
CID 28785994
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103803360
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate (CID 42247794) is ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)C1.
What is the InChIKey of ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is CEHUTCAIEQSDCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-2-33-25(32)17-8-7-13-27(14-17)24(31)21-16-28(19-11-12-19)15-20(22(21)29)23(30)26-18-9-5-3-4-6-10-18/h15-19H,2-14H2,1H3,(H,26,30)/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42247794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).