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

C28H36N2O5 — CID 118501745

IUPACN-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](Cc3ccccc3)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1O
InChIInChI=1S/C28H36N2O5/c1-18-24(20-11-6-7-12-20)21(17-19-9-4-3-5-10-19)13-8-14-22(28(33)35-18)30-27(32)25-26(31)23(34-2)15-16-29-25/h3-5,9-10,15-16,18,20-22,24,31H,6-8,11-14,17H2,1-2H3,(H,30,32)/t18-,21+,22-,24+/m0/s1
InChIKeyNBYITQZZBPDGDZ-STCFVSJZSA-N
MW480.61 g/mol
LogP4.68
Rot. Bonds6

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

N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 118501745) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID118501745
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC NameN-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](Cc3ccccc3)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1O
InChIInChI=1S/C28H36N2O5/c1-18-24(20-11-6-7-12-20)21(17-19-9-4-3-5-10-19)13-8-14-22(28(33)35-18)30-27(32)25-26(31)23(34-2)15-16-29-25/h3-5,9-10,15-16,18,20-22,24,31H,6-8,11-14,17H2,1-2H3,(H,30,32)/t18-,21+,22-,24+/m0/s1
InChIKeyNBYITQZZBPDGDZ-STCFVSJZSA-N
XLogP4.68
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
[2-[[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118653361
3-hydroxy-4-methoxy-N-[7-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-8-propoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123458063
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
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-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 20798330
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
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130196636
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[2-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 118501745) is N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2CCC[C@H](Cc3ccccc3)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1O.
What is the InChIKey of N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is NBYITQZZBPDGDZ-STCFVSJZSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18-24(20-11-6-7-12-20)21(17-19-9-4-3-5-10-19)13-8-14-22(28(33)35-18)30-27(32)25-26(31)23(34-2)15-16-29-25/h3-5,9-10,15-16,18,20-22,24,31H,6-8,11-14,17H2,1-2H3,(H,30,32)/t18-,21+,22-,24+/m0/s1.
What are the key properties of N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.68, 6 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)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 118501745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).