[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate

C29H37N3O3 — CID 70929278

IUPAC[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(CN1CCC2C[C@H](OC(=O)C3(c4ccccc4)CCCCCC3)C2CC1)Nc1ccccn1
InChIInChI=1S/C29H37N3O3/c33-27(31-26-12-6-9-17-30-26)21-32-18-13-22-20-25(24(22)14-19-32)35-28(34)29(15-7-1-2-8-16-29)23-10-4-3-5-11-23/h3-6,9-12,17,22,24-25H,1-2,7-8,13-16,18-21H2,(H,30,31,33)/t22?,24?,25-/m0/s1
InChIKeyJSOQHWLGFMPIRG-DWJCEPTDSA-N
MW475.63 g/mol
LogP4.96
Rot. Bonds6

About [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate

[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 70929278) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID70929278
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(CN1CCC2C[C@H](OC(=O)C3(c4ccccc4)CCCCCC3)C2CC1)Nc1ccccn1
InChIInChI=1S/C29H37N3O3/c33-27(31-26-12-6-9-17-30-26)21-32-18-13-22-20-25(24(22)14-19-32)35-28(34)29(15-7-1-2-8-16-29)23-10-4-3-5-11-23/h3-6,9-12,17,22,24-25H,1-2,7-8,13-16,18-21H2,(H,30,31,33)/t22?,24?,25-/m0/s1
InChIKeyJSOQHWLGFMPIRG-DWJCEPTDSA-N
XLogP4.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70807097
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 143893416
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523
[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate
CID 163922966
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
CID 71101482
ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 126478028
[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate
CID 143894034
naphthalene-1,5-disulfonate;bis([(3R)-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate)
CID 142706312
2-piperidin-1-yl-N-pyridin-2-ylacetamide
CID 12780526
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87351223
1-[2-oxo-2-(pyridin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 2917692

Frequently Asked Questions

What is the IUPAC name of [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate (CID 70929278) is [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate is O=C(CN1CCC2C[C@H](OC(=O)C3(c4ccccc4)CCCCCC3)C2CC1)Nc1ccccn1.
What is the InChIKey of [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is JSOQHWLGFMPIRG-DWJCEPTDSA-N. The full InChI is InChI=1S/C29H37N3O3/c33-27(31-26-12-6-9-17-30-26)21-32-18-13-22-20-25(24(22)14-19-32)35-28(34)29(15-7-1-2-8-16-29)23-10-4-3-5-11-23/h3-6,9-12,17,22,24-25H,1-2,7-8,13-16,18-21H2,(H,30,31,33)/t22?,24?,25-/m0/s1.
What are the key properties of [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 70929278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).