[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid

C29H31N3O4 — CID 68712771

IUPAC[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(Cc2ccccc2)NC(=O)O)c(C)c1
InChIInChI=1S/C29H31N3O4/c1-18-13-19(2)26(20(3)14-18)31-27(33)25-16-22-11-7-8-12-23(22)17-32(25)28(34)24(30-29(35)36)15-21-9-5-4-6-10-21/h4-14,24-25,30H,15-17H2,1-3H3,(H,31,33)(H,35,36)/t24?,25-/m0/s1
InChIKeyAPICFDIFUDPNJG-BBMPLOMVSA-N
MW485.58 g/mol
LogP4.38
Rot. Bonds6

About [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid

[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid (PubChem CID 68712771) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
PubChem CID68712771
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
SMILESCc1cc(C)c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(Cc2ccccc2)NC(=O)O)c(C)c1
InChIInChI=1S/C29H31N3O4/c1-18-13-19(2)26(20(3)14-18)31-27(33)25-16-22-11-7-8-12-23(22)17-32(25)28(34)24(30-29(35)36)15-21-9-5-4-6-10-21/h4-14,24-25,30H,15-17H2,1-3H3,(H,31,33)(H,35,36)/t24?,25-/m0/s1
InChIKeyAPICFDIFUDPNJG-BBMPLOMVSA-N
XLogP4.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid (CID 68712771) is [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid is Cc1cc(C)c(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(Cc2ccccc2)NC(=O)O)c(C)c1.
What is the InChIKey of [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid?
The InChIKey is APICFDIFUDPNJG-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-18-13-19(2)26(20(3)14-18)31-27(33)25-16-22-11-7-8-12-23(22)17-32(25)28(34)24(30-29(35)36)15-21-9-5-4-6-10-21/h4-14,24-25,30H,15-17H2,1-3H3,(H,31,33)(H,35,36)/t24?,25-/m0/s1.
What are the key properties of [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid?
[1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid has a molecular weight of 485.58 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-3-phenyl-1-[(3S)-3-[(2,4,6-trimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 68712771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).