N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C21H31NO3 — CID 175745168

IUPACN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(O)(C(=O)NC[C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C21H31NO3/c1-14(2)18-9-8-15(3)12-21(18,24)20(23)22-13-19-17-7-5-4-6-16(17)10-11-25-19/h4-7,14-15,18-19,24H,8-13H2,1-3H3,(H,22,23)/t15?,18?,19-,21?/m0/s1
InChIKeyYOFUMEYAWYUGRW-ZEWHYZSASA-N
MW345.48 g/mol
LogP3.24
Rot. Bonds4

About N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 175745168) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID175745168
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(O)(C(=O)NC[C@@H]2OCCc3ccccc32)C1
InChIInChI=1S/C21H31NO3/c1-14(2)18-9-8-15(3)12-21(18,24)20(23)22-13-19-17-7-5-4-6-16(17)10-11-25-19/h4-7,14-15,18-19,24H,8-13H2,1-3H3,(H,22,23)/t15?,18?,19-,21?/m0/s1
InChIKeyYOFUMEYAWYUGRW-ZEWHYZSASA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491892
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 50958581
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylcyclopentan-1-ol
CID 64514062
1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537988
(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81378066
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
CID 99234418

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 175745168) is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC1CCC(C(C)C)C(O)(C(=O)NC[C@@H]2OCCc3ccccc32)C1.
What is the InChIKey of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is YOFUMEYAWYUGRW-ZEWHYZSASA-N. The full InChI is InChI=1S/C21H31NO3/c1-14(2)18-9-8-15(3)12-21(18,24)20(23)22-13-19-17-7-5-4-6-16(17)10-11-25-19/h4-7,14-15,18-19,24H,8-13H2,1-3H3,(H,22,23)/t15?,18?,19-,21?/m0/s1.
What are the key properties of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 345.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 175745168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).