(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide

C21H27NO3 — CID 87414752

IUPAC(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)ccc12
InChIInChI=1S/C21H27NO3/c1-12(2)16-7-5-13(3)9-18(16)21(24)22-15-6-8-17-14(4)10-20(23)25-19(17)11-15/h6,8,10-13,16,18H,5,7,9H2,1-4H3,(H,22,24)/t13-,16+,18-/m1/s1
InChIKeyVZYIMCWADMSNKJ-RPVQJOFSSA-N
MW341.45 g/mol
LogP4.75
Rot. Bonds3

About (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 87414752) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID87414752
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)ccc12
InChIInChI=1S/C21H27NO3/c1-12(2)16-7-5-13(3)9-18(16)21(24)22-15-6-8-17-14(4)10-20(23)25-19(17)11-15/h6,8,10-13,16,18H,5,7,9H2,1-4H3,(H,22,24)/t13-,16+,18-/m1/s1
InChIKeyVZYIMCWADMSNKJ-RPVQJOFSSA-N
XLogP4.75
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
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CID 26053155
N-(4-methyl-2-oxochromen-7-yl)-5-oxopyrrolidine-2-carboxamide
CID 5102257
N-(4-acetylphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079948
N-(3-hydroxy-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 50906370
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66761959
N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540
trans-(1R,5R)-5-methyl-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 67477177
(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 172668626
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 98222139
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide (CID 87414752) is (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide is Cc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@H](C)CC[C@H]3C(C)C)ccc12.
What is the InChIKey of (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is VZYIMCWADMSNKJ-RPVQJOFSSA-N. The full InChI is InChI=1S/C21H27NO3/c1-12(2)16-7-5-13(3)9-18(16)21(24)22-15-6-8-17-14(4)10-20(23)25-19(17)11-15/h6,8,10-13,16,18H,5,7,9H2,1-4H3,(H,22,24)/t13-,16+,18-/m1/s1.
What are the key properties of (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 87414752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).