3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide

C30H36N2O7 — CID 129059115

IUPAC3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](CCOc3ccccc3)[C@@H](Oc3ccccc3)[C@H](C)OC2O)c1O
InChIInChI=1S/C30H36N2O7/c1-20-28(39-23-13-7-4-8-14-23)21(17-19-37-22-11-5-3-6-12-22)10-9-15-24(30(35)38-20)32-29(34)26-27(33)25(36-2)16-18-31-26/h3-8,11-14,16,18,20-21,24,28,30,33,35H,9-10,15,17,19H2,1-2H3,(H,32,34)/t20-,21+,24-,28-,30?/m0/s1
InChIKeyCZQHJSZAFVJQHM-WUNCTMNJSA-N
MW536.63 g/mol
LogP4.33
Rot. Bonds9

About 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide

3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide (PubChem CID 129059115) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide
PubChem CID129059115
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](CCOc3ccccc3)[C@@H](Oc3ccccc3)[C@H](C)OC2O)c1O
InChIInChI=1S/C30H36N2O7/c1-20-28(39-23-13-7-4-8-14-23)21(17-19-37-22-11-5-3-6-12-22)10-9-15-24(30(35)38-20)32-29(34)26-27(33)25(36-2)16-18-31-26/h3-8,11-14,16,18,20-21,24,28,30,33,35H,9-10,15,17,19H2,1-2H3,(H,32,34)/t20-,21+,24-,28-,30?/m0/s1
InChIKeyCZQHJSZAFVJQHM-WUNCTMNJSA-N
XLogP4.33
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123391699
3-hydroxy-4-methoxy-N-(2-phenylcyclopropyl)pyridine-2-carboxamide
CID 142649107
3-hydroxy-4-methoxy-N-[9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123654158
N-[(3S,4R,9S)-4-(4-fluorophenoxy)-3-methyl-2,11-dioxabicyclo[8.1.0]undecan-9-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145346527
N-cyclobutyl-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 21088893
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123907839
3-hydroxy-4-methoxy-N-[(3S,8S,9S,10S)-8-methoxy-10-methyl-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]pyridine-2-carboxamide
CID 121460465
N-cyclohexyl-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 21088897
N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118501745
N-[(3S,7S,8R,9S)-7-[(4-fluorophenyl)methyl]-2-hydroxy-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 163609954
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide (CID 129059115) is 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2CCC[C@H](CCOc3ccccc3)[C@@H](Oc3ccccc3)[C@H](C)OC2O)c1O.
What is the InChIKey of 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide?
The InChIKey is CZQHJSZAFVJQHM-WUNCTMNJSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-20-28(39-23-13-7-4-8-14-23)21(17-19-37-22-11-5-3-6-12-22)10-9-15-24(30(35)38-20)32-29(34)26-27(33)25(36-2)16-18-31-26/h3-8,11-14,16,18,20-21,24,28,30,33,35H,9-10,15,17,19H2,1-2H3,(H,32,34)/t20-,21+,24-,28-,30?/m0/s1.
What are the key properties of 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide?
3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 129059115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).