2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C29H29N5O — CID 53259289

IUPAC2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(-c3ccncc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C29H29N5O/c35-28-29(12-17-33(18-13-29)27-20-31-25-7-1-2-8-26(25)32-27)11-4-16-34(28)21-22-5-3-6-24(19-22)23-9-14-30-15-10-23/h1-3,5-10,14-15,19-20H,4,11-13,16-18,21H2
InChIKeyVUJVFWIORLYYHR-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.10
Rot. Bonds4

About 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259289) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259289
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(-c3ccncc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C29H29N5O/c35-28-29(12-17-33(18-13-29)27-20-31-25-7-1-2-8-26(25)32-27)11-4-16-34(28)21-22-5-3-6-24(19-22)23-9-14-30-15-10-23/h1-3,5-10,14-15,19-20H,4,11-13,16-18,21H2
InChIKeyVUJVFWIORLYYHR-UHFFFAOYSA-N
XLogP5.10
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259289) is 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc(-c3ccncc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is VUJVFWIORLYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c35-28-29(12-17-33(18-13-29)27-20-31-25-7-1-2-8-26(25)32-27)11-4-16-34(28)21-22-5-3-6-24(19-22)23-9-14-30-15-10-23/h1-3,5-10,14-15,19-20H,4,11-13,16-18,21H2.
What are the key properties of 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 463.59 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-4-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).