1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

C24H33N5O — CID 97495976

IUPAC1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3CC2CC2)cc1
InChIInChI=1S/C24H33N5O/c1-19-3-5-20(6-4-19)16-27-11-9-24(10-12-27)23(30)29(22-15-25-26(2)18-22)14-13-28(24)17-21-7-8-21/h3-6,15,18,21H,7-14,16-17H2,1-2H3
InChIKeyLEUVCTPBYNECNT-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.82
Rot. Bonds5

About 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495976) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495976
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3CC2CC2)cc1
InChIInChI=1S/C24H33N5O/c1-19-3-5-20(6-4-19)16-27-11-9-24(10-12-27)23(30)29(22-15-25-26(2)18-22)14-13-28(24)17-21-7-8-21/h3-6,15,18,21H,7-14,16-17H2,1-2H3
InChIKeyLEUVCTPBYNECNT-UHFFFAOYSA-N
XLogP2.82
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495976) is 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1ccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3CC2CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is LEUVCTPBYNECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-19-3-5-20(6-4-19)16-27-11-9-24(10-12-27)23(30)29(22-15-25-26(2)18-22)14-13-28(24)17-21-7-8-21/h3-6,15,18,21H,7-14,16-17H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 407.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).