[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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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).