3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

C24H35N5O — CID 126438744

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESCc1nc(CCC(=O)N2CC[C@@]3(CCCN(Cc4ccc(C(C)C)cc4)C3)C2)n[nH]1
InChIInChI=1S/C24H35N5O/c1-18(2)21-7-5-20(6-8-21)15-28-13-4-11-24(16-28)12-14-29(17-24)23(30)10-9-22-25-19(3)26-27-22/h5-8,18H,4,9-17H2,1-3H3,(H,25,26,27)/t24-/m1/s1
InChIKeyNGAFXTWLHXTFEP-XMMPIXPASA-N
MW409.58 g/mol
LogP3.68
Rot. Bonds6

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 126438744) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID126438744
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESCc1nc(CCC(=O)N2CC[C@@]3(CCCN(Cc4ccc(C(C)C)cc4)C3)C2)n[nH]1
InChIInChI=1S/C24H35N5O/c1-18(2)21-7-5-20(6-8-21)15-28-13-4-11-24(16-28)12-14-29(17-24)23(30)10-9-22-25-19(3)26-27-22/h5-8,18H,4,9-17H2,1-3H3,(H,25,26,27)/t24-/m1/s1
InChIKeyNGAFXTWLHXTFEP-XMMPIXPASA-N
XLogP3.68
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one with MolForge

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Related Compounds

1-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]but-3-en-1-one
CID 45215492
3H-benzimidazol-5-yl-[(5S)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42289303
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 97119238
1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 155954520
(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45249596
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56702363
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 42290063
(5R)-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97125079
1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 45195419
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 42095149
1-[(5R)-2-[(4-acetylphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-3-methoxypropan-1-one
CID 95208439

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (CID 126438744) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is Cc1nc(CCC(=O)N2CC[C@@]3(CCCN(Cc4ccc(C(C)C)cc4)C3)C2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is NGAFXTWLHXTFEP-XMMPIXPASA-N. The full InChI is InChI=1S/C24H35N5O/c1-18(2)21-7-5-20(6-8-21)15-28-13-4-11-24(16-28)12-14-29(17-24)23(30)10-9-22-25-19(3)26-27-22/h5-8,18H,4,9-17H2,1-3H3,(H,25,26,27)/t24-/m1/s1.
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 409.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(5R)-9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 126438744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).