[9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone

C24H30N2O — CID 52947320

IUPAC[9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone
SMILESCc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1
InChIInChI=1S/C24H30N2O/c1-20-6-5-7-21(18-20)19-25-14-10-24(11-15-25)12-16-26(17-13-24)23(27)22-8-3-2-4-9-22/h2-9,18H,10-17,19H2,1H3
InChIKeyBOXHESMXGWQKOM-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.51
Rot. Bonds3

About [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone

[9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone (PubChem CID 52947320) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone
PubChem CID52947320
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name[9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone
SMILESCc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1
InChIInChI=1S/C24H30N2O/c1-20-6-5-7-21(18-20)19-25-14-10-24(11-15-25)12-16-26(17-13-24)23(27)22-8-3-2-4-9-22/h2-9,18H,10-17,19H2,1H3
InChIKeyBOXHESMXGWQKOM-UHFFFAOYSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone?
The IUPAC name of [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone (CID 52947320) is [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone.
What is the SMILES notation for [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone?
The canonical SMILES for [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone is Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1.
What is the InChIKey of [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone?
The InChIKey is BOXHESMXGWQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-20-6-5-7-21(18-20)19-25-14-10-24(11-15-25)12-16-26(17-13-24)23(27)22-8-3-2-4-9-22/h2-9,18H,10-17,19H2,1H3.
What are the key properties of [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone?
[9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone has a molecular weight of 362.52 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone is sourced from PubChem (CID 52947320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).