4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C31H31Cl2N5O — CID 153472646

IUPAC4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]1CC)cc(=O)n2C
InChIInChI=1S/C31H31Cl2N5O/c1-5-24-19-38(31(20-7-11-22(32)12-8-20)21-9-13-23(33)14-10-21)25(6-2)18-37(24)27-17-29(39)36(4)26-15-16-28(34-3)35-30(26)27/h7-17,24-25,31H,5-6,18-19H2,1-2,4H3/t24-,25+/m0/s1
InChIKeyNANPUZFZXPAMJI-LOSJGSFVSA-N
MW560.53 g/mol
LogP7.26
Rot. Bonds6

About 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472646) has the molecular formula C31H31Cl2N5O and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID153472646
Molecular FormulaC31H31Cl2N5O
Molecular Weight560.53 g/mol
Exact Mass559.19
IUPAC Name4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]1CC)cc(=O)n2C
InChIInChI=1S/C31H31Cl2N5O/c1-5-24-19-38(31(20-7-11-22(32)12-8-20)21-9-13-23(33)14-10-21)25(6-2)18-37(24)27-17-29(39)36(4)26-15-16-28(34-3)35-30(26)27/h7-17,24-25,31H,5-6,18-19H2,1-2,4H3/t24-,25+/m0/s1
InChIKeyNANPUZFZXPAMJI-LOSJGSFVSA-N
XLogP7.26
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile
CID 153472291
4-[(2S,5R)-2,5-diethyl-4-[(3-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472369
4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472322
4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472620
4-[(2S,5R)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 152977173
4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472716
4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile
CID 153472576
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
CID 147563431
4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 147031397
8-[(2S,5R)-4-[bis(4-methylphenyl)methyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466609
8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466022
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 153472472

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472646) is 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]1CC)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is NANPUZFZXPAMJI-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H31Cl2N5O/c1-5-24-19-38(31(20-7-11-22(32)12-8-20)21-9-13-23(33)14-10-21)25(6-2)18-37(24)27-17-29(39)36(4)26-15-16-28(34-3)35-30(26)27/h7-17,24-25,31H,5-6,18-19H2,1-2,4H3/t24-,25+/m0/s1.
What are the key properties of 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 560.53 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).