N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide

C30H29N5O3 — CID 134474969

IUPACN-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cn4)c3)cc2C1
InChIInChI=1S/C30H29N5O3/c1-35-14-11-20-5-7-26(16-25(20)18-35)33-29(37)23-4-2-3-22(15-23)28(19-36)34-30(38)27-8-6-24(17-32-27)21-9-12-31-13-10-21/h2-10,12-13,15-17,28,36H,11,14,18-19H2,1H3,(H,33,37)(H,34,38)/t28-/m1/s1
InChIKeyLUCUCGAMBLKSOL-MUUNZHRXSA-N
MW507.59 g/mol
LogP3.85
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide

N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide (PubChem CID 134474969) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide
PubChem CID134474969
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC NameN-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cn4)c3)cc2C1
InChIInChI=1S/C30H29N5O3/c1-35-14-11-20-5-7-26(16-25(20)18-35)33-29(37)23-4-2-3-22(15-23)28(19-36)34-30(38)27-8-6-24(17-32-27)21-9-12-31-13-10-21/h2-10,12-13,15-17,28,36H,11,14,18-19H2,1H3,(H,33,37)(H,34,38)/t28-/m1/s1
InChIKeyLUCUCGAMBLKSOL-MUUNZHRXSA-N
XLogP3.85
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-5-pyridin-4-ylpyridine-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide (CID 134474969) is N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide is CN1CCc2ccc(NC(=O)c3cccc([C@@H](CO)NC(=O)c4ccc(-c5ccncc5)cn4)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]-5-pyridin-4-ylpyridine-2-carboxamide?
The InChIKey is LUCUCGAMBLKSOL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-35-14-11-20-5-7-26(16-25(20)18-35)33-29(37)23-4-2-3-22(15-23)28(19-36)34-30(38)27-8-6-24(17-32-27)21-9-12-31-13-10-21/h2-10,12-13,15-17,28,36H,11,14,18-19H2,1H3,(H,33,37)(H,34,38)/t28-/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]-5-pyridin-4-ylpyridine-2-carboxamide?
N-[(1S)-2-hydroxy-1-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]ethyl]-5-pyridin-4-ylpyridine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-5-pyridin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 134474969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).