4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C24H27N5O2 — CID 69206463

IUPAC4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)NC3(CCN(CC[C@H](N)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H27N5O2/c25-16-18-6-8-19(9-7-18)17-29-22(30)24(27-23(29)31)11-14-28(15-12-24)13-10-21(26)20-4-2-1-3-5-20/h1-9,21H,10-15,17,26H2,(H,27,31)/t21-/m0/s1
InChIKeyUFWDSDKPCZIKLV-NRFANRHFSA-N
MW417.51 g/mol
LogP2.53
Rot. Bonds6

About 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile

4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 69206463) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID69206463
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)NC3(CCN(CC[C@H](N)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C24H27N5O2/c25-16-18-6-8-19(9-7-18)17-29-22(30)24(27-23(29)31)11-14-28(15-12-24)13-10-21(26)20-4-2-1-3-5-20/h1-9,21H,10-15,17,26H2,(H,27,31)/t21-/m0/s1
InChIKeyUFWDSDKPCZIKLV-NRFANRHFSA-N
XLogP2.53
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 69206463) is 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)NC3(CCN(CC[C@H](N)c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is UFWDSDKPCZIKLV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N5O2/c25-16-18-6-8-19(9-7-18)17-29-22(30)24(27-23(29)31)11-14-28(15-12-24)13-10-21(26)20-4-2-1-3-5-20/h1-9,21H,10-15,17,26H2,(H,27,31)/t21-/m0/s1.
What are the key properties of 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 417.51 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3S)-3-amino-3-phenylpropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 69206463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).