[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate

C27H34N4O3 — CID 163922966

IUPAC[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate
SMILESO=C(CN1CCC2(CCC2OC(=O)C2(c3ccccc3)CCCCC2)CC1)Nc1cnccn1
InChIInChI=1S/C27H34N4O3/c32-24(30-23-19-28-15-16-29-23)20-31-17-13-26(14-18-31)12-9-22(26)34-25(33)27(10-5-2-6-11-27)21-7-3-1-4-8-21/h1,3-4,7-8,15-16,19,22H,2,5-6,9-14,17-18,20H2,(H,29,30,32)
InChIKeyRCAOYLFBVYOQJQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.11
Rot. Bonds6

About [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate

[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate (PubChem CID 163922966) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate
PubChem CID163922966
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate
SMILESO=C(CN1CCC2(CCC2OC(=O)C2(c3ccccc3)CCCCC2)CC1)Nc1cnccn1
InChIInChI=1S/C27H34N4O3/c32-24(30-23-19-28-15-16-29-23)20-31-17-13-26(14-18-31)12-9-22(26)34-25(33)27(10-5-2-6-11-27)21-7-3-1-4-8-21/h1,3-4,7-8,15-16,19,22H,2,5-6,9-14,17-18,20H2,(H,29,30,32)
InChIKeyRCAOYLFBVYOQJQ-UHFFFAOYSA-N
XLogP4.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70929278
[(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
[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
CID 88997962
ethyl 1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 126478028
2-(4-hydroxyazepan-1-yl)-N-pyrazin-2-ylacetamide
CID 131921726
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
2-piperidin-1-yl-N-pyridin-2-ylacetamide
CID 12780526
2-(4-cyano-4-methylpiperidin-1-yl)-N-pyrazin-2-ylacetamide
CID 131900844
1-hydroxynaphthalene-2-sulfonate;[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 44511798
[(3S)-8-[3-[(2-methyl-4-pyridinyl)amino]-3-oxopropyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 143893397
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87351223
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862

Frequently Asked Questions

What is the IUPAC name of [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate?
The IUPAC name of [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate (CID 163922966) is [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate?
The canonical SMILES for [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate is O=C(CN1CCC2(CCC2OC(=O)C2(c3ccccc3)CCCCC2)CC1)Nc1cnccn1.
What is the InChIKey of [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate?
The InChIKey is RCAOYLFBVYOQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c32-24(30-23-19-28-15-16-29-23)20-31-17-13-26(14-18-31)12-9-22(26)34-25(33)27(10-5-2-6-11-27)21-7-3-1-4-8-21/h1,3-4,7-8,15-16,19,22H,2,5-6,9-14,17-18,20H2,(H,29,30,32).
What are the key properties of [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate?
[7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-7-azaspiro[3.5]nonan-3-yl] 1-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 163922966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).