N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide

C31H30N4O3 — CID 134474958

IUPACN-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4cccc(-c5ccncc5)c4)c3)cc2C1
InChIInChI=1S/C31H30N4O3/c1-35-15-12-21-8-9-28(18-27(21)19-35)33-30(37)26-7-3-5-24(17-26)29(20-36)34-31(38)25-6-2-4-23(16-25)22-10-13-32-14-11-22/h2-11,13-14,16-18,29,36H,12,15,19-20H2,1H3,(H,33,37)(H,34,38)/t29-/m1/s1
InChIKeyDVOAENDBWKGXJQ-GDLZYMKVSA-N
MW506.61 g/mol
LogP4.45
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide

N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide (PubChem CID 134474958) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide
PubChem CID134474958
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC NameN-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4cccc(-c5ccncc5)c4)c3)cc2C1
InChIInChI=1S/C31H30N4O3/c1-35-15-12-21-8-9-28(18-27(21)19-35)33-30(37)26-7-3-5-24(17-26)29(20-36)34-31(38)25-6-2-4-23(16-25)22-10-13-32-14-11-22/h2-11,13-14,16-18,29,36H,12,15,19-20H2,1H3,(H,33,37)(H,34,38)/t29-/m1/s1
InChIKeyDVOAENDBWKGXJQ-GDLZYMKVSA-N
XLogP4.45
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide (CID 134474958) is N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide is CN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4cccc(-c5ccncc5)c4)c3)cc2C1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide?
The InChIKey is DVOAENDBWKGXJQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-35-15-12-21-8-9-28(18-27(21)19-35)33-30(37)26-7-3-5-24(17-26)29(20-36)34-31(38)25-6-2-4-23(16-25)22-10-13-32-14-11-22/h2-11,13-14,16-18,29,36H,12,15,19-20H2,1H3,(H,33,37)(H,34,38)/t29-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide?
N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide has a molecular weight of 506.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-3-pyridin-4-ylbenzamide is sourced from PubChem (CID 134474958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).