cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide

C25H28N2O5 — CID 71508421

IUPACcis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide
SMILESCOc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIInChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyUGTGSTDFYWUXNH-MJGOQNOKSA-N
MW436.51 g/mol
LogP4.10
Rot. Bonds7

About cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide

cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide (PubChem CID 71508421) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide
PubChem CID71508421
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namecis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide
SMILESCOc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIInChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1
InChIKeyUGTGSTDFYWUXNH-MJGOQNOKSA-N
XLogP4.10
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-Methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] acetate
CID 44629117
4-methoxy-N-(8-methoxy-2-oxo-7-piperidin-3-yloxychromen-3-yl)-3-(3-methoxyphenyl)benzamide
CID 46873196
N-[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 46873404
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231056
N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53259929
(Z)-2-(2-benzamido-3-(3,4,5-trimethoxyphenyl)acrylamido)-2-phenylacetic acid
CID 5859583
[4-[[7-[3-(Dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 53257516
[4-[[6-Methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 53260744
[4-[[7-[3-(Dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 53261051
N-[7-[3-(dimethylamino)propoxy]-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 53261053
4-methoxy-N-[8-methoxy-7-[(1-methyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 53261529
N-[3-[benzyl(methyl)amino]propyl]-6,7-dimethoxy-2-oxochromene-3-carboxamide
CID 71508316

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide (CID 71508421) is cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide is COc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC.
What is the InChIKey of cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide?
The InChIKey is UGTGSTDFYWUXNH-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide?
cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(benzylamino)-N-(6,7-dimethoxy-2-oxochromen-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 71508421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).