N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide

C20H29N3O4 — CID 157016597

IUPACN-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C20H29N3O4/c1-2-11-27-17-12-13(19(25)22-14-5-3-6-14)8-9-15(17)23-20(26)18-16(24)7-4-10-21-18/h4,7,10,13-15,17,24H,2-3,5-6,8-9,11-12H2,1H3,(H,22,25)(H,23,26)/t13-,15+,17+/m0/s1
InChIKeyPEXQMQYWJKXWIY-YSVLISHTSA-N
MW375.47 g/mol
LogP2.15
Rot. Bonds7

About N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide

N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide (PubChem CID 157016597) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide
PubChem CID157016597
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C20H29N3O4/c1-2-11-27-17-12-13(19(25)22-14-5-3-6-14)8-9-15(17)23-20(26)18-16(24)7-4-10-21-18/h4,7,10,13-15,17,24H,2-3,5-6,8-9,11-12H2,1H3,(H,22,25)(H,23,26)/t13-,15+,17+/m0/s1
InChIKeyPEXQMQYWJKXWIY-YSVLISHTSA-N
XLogP2.15
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide (CID 157016597) is N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is PEXQMQYWJKXWIY-YSVLISHTSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-2-11-27-17-12-13(19(25)22-14-5-3-6-14)8-9-15(17)23-20(26)18-16(24)7-4-10-21-18/h4,7,10,13-15,17,24H,2-3,5-6,8-9,11-12H2,1H3,(H,22,25)(H,23,26)/t13-,15+,17+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide?
N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 157016597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).