2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C29H30N4O3 — CID 134808984

IUPAC2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCOc1ncccc1CN1CCC2(CC1)OC(=O)N(Cc1ccccc1C#N)C2(C)c1ccccc1
InChIInChI=1S/C29H30N4O3/c1-28(25-12-4-3-5-13-25)29(36-27(34)33(28)21-23-10-7-6-9-22(23)19-30)14-17-32(18-15-29)20-24-11-8-16-31-26(24)35-2/h3-13,16H,14-15,17-18,20-21H2,1-2H3
InChIKeyJINUQLSMFIVKOL-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.86
Rot. Bonds6

About 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 134808984) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID134808984
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCOc1ncccc1CN1CCC2(CC1)OC(=O)N(Cc1ccccc1C#N)C2(C)c1ccccc1
InChIInChI=1S/C29H30N4O3/c1-28(25-12-4-3-5-13-25)29(36-27(34)33(28)21-23-10-7-6-9-22(23)19-30)14-17-32(18-15-29)20-24-11-8-16-31-26(24)35-2/h3-13,16H,14-15,17-18,20-21H2,1-2H3
InChIKeyJINUQLSMFIVKOL-UHFFFAOYSA-N
XLogP4.86
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 134808984) is 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is COc1ncccc1CN1CCC2(CC1)OC(=O)N(Cc1ccccc1C#N)C2(C)c1ccccc1.
What is the InChIKey of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is JINUQLSMFIVKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-28(25-12-4-3-5-13-25)29(36-27(34)33(28)21-23-10-7-6-9-22(23)19-30)14-17-32(18-15-29)20-24-11-8-16-31-26(24)35-2/h3-13,16H,14-15,17-18,20-21H2,1-2H3.
What are the key properties of 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 482.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 134808984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).