N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C30H33ClN2O5 — CID 118501749

IUPACN-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1O
InChIInChI=1S/C30H33ClN2O5/c1-19-24(18-20-7-4-3-5-8-20)22(17-21-11-13-23(31)14-12-21)9-6-10-25(30(36)38-19)33-29(35)27-28(34)26(37-2)15-16-32-27/h3-5,7-8,11-16,19,22,24-25,34H,6,9-10,17-18H2,1-2H3,(H,33,35)/t19-,22+,24-,25-/m0/s1
InChIKeyGDKOFFQUVUQFHX-UOYQKJQJSA-N
MW537.06 g/mol
LogP5.38
Rot. Bonds7

About N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 118501749) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID118501749
Molecular FormulaC30H33ClN2O5
Molecular Weight537.06 g/mol
Exact Mass536.21
IUPAC NameN-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1O
InChIInChI=1S/C30H33ClN2O5/c1-19-24(18-20-7-4-3-5-8-20)22(17-21-11-13-23(31)14-12-21)9-6-10-25(30(36)38-19)33-29(35)27-28(34)26(37-2)15-16-32-27/h3-5,7-8,11-16,19,22,24-25,34H,6,9-10,17-18H2,1-2H3,(H,33,35)/t19-,22+,24-,25-/m0/s1
InChIKeyGDKOFFQUVUQFHX-UOYQKJQJSA-N
XLogP5.38
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[8-benzyl-7-[[4-[[4-benzyl-8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methyl-9-oxooxonan-2-yl]methyl]phenyl]methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123657123
N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118501745
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123522815
N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
3-hydroxy-4-methoxy-N-[7-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-8-propoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123458063
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
N-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462101
N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653471
N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653473
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
N-[(7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462067

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 118501749) is N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2CCC[C@H](Cc3ccc(Cl)cc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1O.
What is the InChIKey of N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is GDKOFFQUVUQFHX-UOYQKJQJSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c1-19-24(18-20-7-4-3-5-8-20)22(17-21-11-13-23(31)14-12-21)9-6-10-25(30(36)38-19)33-29(35)27-28(34)26(37-2)15-16-32-27/h3-5,7-8,11-16,19,22,24-25,34H,6,9-10,17-18H2,1-2H3,(H,33,35)/t19-,22+,24-,25-/m0/s1.
What are the key properties of N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 537.06 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8R,9S)-8-benzyl-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 118501749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).