(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide

C18H25NO4 — CID 135095524

IUPAC(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NCc2ccc3c(c2)CCCO3)CC[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-22-17-10-14(5-6-15(17)20)18(21)19-11-12-4-7-16-13(9-12)3-2-8-23-16/h4,7,9,14-15,17,20H,2-3,5-6,8,10-11H2,1H3,(H,19,21)/t14-,15+,17-/m1/s1
InChIKeyTUQBZAKBMAKQQX-HLLBOEOZSA-N
MW319.40 g/mol
LogP1.80
Rot. Bonds4

About (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide

(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide (PubChem CID 135095524) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide
PubChem CID135095524
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NCc2ccc3c(c2)CCCO3)CC[C@@H]1O
InChIInChI=1S/C18H25NO4/c1-22-17-10-14(5-6-15(17)20)18(21)19-11-12-4-7-16-13(9-12)3-2-8-23-16/h4,7,9,14-15,17,20H,2-3,5-6,8,10-11H2,1H3,(H,19,21)/t14-,15+,17-/m1/s1
InChIKeyTUQBZAKBMAKQQX-HLLBOEOZSA-N
XLogP1.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
CID 135094441
(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135096509
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 118792594
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidine-3-carboxamide
CID 115159530
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120626507
(2S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125443999
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide
CID 135089831
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 135102017
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide (CID 135095524) is (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)NCc2ccc3c(c2)CCCO3)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The InChIKey is TUQBZAKBMAKQQX-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-17-10-14(5-6-15(17)20)18(21)19-11-12-4-7-16-13(9-12)3-2-8-23-16/h4,7,9,14-15,17,20H,2-3,5-6,8,10-11H2,1H3,(H,19,21)/t14-,15+,17-/m1/s1.
What are the key properties of (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 135095524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).