4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile

C27H29N3O — CID 142818512

IUPAC4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile
SMILESCc1ccc(NCCCc2ccccc2)c(=O)n1C[C@H]1C[C@@H]1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H29N3O/c1-20-9-14-26(29-15-5-8-21-6-3-2-4-7-21)27(31)30(20)19-25-17-24(25)16-22-10-12-23(18-28)13-11-22/h2-4,6-7,9-14,24-25,29H,5,8,15-17,19H2,1H3/t24-,25+/m0/s1
InChIKeyQBUIFWGNWDLVSH-LOSJGSFVSA-N
MW411.55 g/mol
LogP4.95
Rot. Bonds9

About 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile

4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile (PubChem CID 142818512) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile
PubChem CID142818512
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile
SMILESCc1ccc(NCCCc2ccccc2)c(=O)n1C[C@H]1C[C@@H]1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H29N3O/c1-20-9-14-26(29-15-5-8-21-6-3-2-4-7-21)27(31)30(20)19-25-17-24(25)16-22-10-12-23(18-28)13-11-22/h2-4,6-7,9-14,24-25,29H,5,8,15-17,19H2,1H3/t24-,25+/m0/s1
InChIKeyQBUIFWGNWDLVSH-LOSJGSFVSA-N
XLogP4.95
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile?
The IUPAC name of 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile (CID 142818512) is 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile?
The canonical SMILES for 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile is Cc1ccc(NCCCc2ccccc2)c(=O)n1C[C@H]1C[C@@H]1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile?
The InChIKey is QBUIFWGNWDLVSH-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H29N3O/c1-20-9-14-26(29-15-5-8-21-6-3-2-4-7-21)27(31)30(20)19-25-17-24(25)16-22-10-12-23(18-28)13-11-22/h2-4,6-7,9-14,24-25,29H,5,8,15-17,19H2,1H3/t24-,25+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile?
4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile has a molecular weight of 411.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-[[6-methyl-2-oxo-3-(3-phenylpropylamino)-1-pyridinyl]methyl]cyclopropyl]methyl]benzonitrile is sourced from PubChem (CID 142818512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).