(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C33H39N3O6 — CID 124891526

IUPAC(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C33H39N3O6/c1-6-36(7-2)22-18-16-21(17-19-22)28-29(31(38)34-23-12-8-10-14-26(23)41-4)25(37)20-33(3,40)30(28)32(39)35-24-13-9-11-15-27(24)42-5/h8-19,28-30,40H,6-7,20H2,1-5H3,(H,34,38)(H,35,39)/t28-,29-,30+,33+/m1/s1
InChIKeyUVLKSPYRDIANSH-BZBLMLCTSA-N
MW573.69 g/mol
LogP4.87
Rot. Bonds10

About (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 124891526) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID124891526
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Name(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C33H39N3O6/c1-6-36(7-2)22-18-16-21(17-19-22)28-29(31(38)34-23-12-8-10-14-26(23)41-4)25(37)20-33(3,40)30(28)32(39)35-24-13-9-11-15-27(24)42-5/h8-19,28-30,40H,6-7,20H2,1-5H3,(H,34,38)(H,35,39)/t28-,29-,30+,33+/m1/s1
InChIKeyUVLKSPYRDIANSH-BZBLMLCTSA-N
XLogP4.87
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
CID 26412554
(1R,2S,3S,4S)-4-hydroxy-2-(4-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 100802776
(1S,2R,3R,4S)-2-(4-fluorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 26413476
(1R,2R,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 98077607
2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233991
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844
4-hydroxy-2-(3-hydroxyphenyl)-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224804
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide
CID 19233452
2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233424
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224853
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19224800
2-(furan-2-yl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224799

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 124891526) is (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is UVLKSPYRDIANSH-BZBLMLCTSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-6-36(7-2)22-18-16-21(17-19-22)28-29(31(38)34-23-12-8-10-14-26(23)41-4)25(37)20-33(3,40)30(28)32(39)35-24-13-9-11-15-27(24)42-5/h8-19,28-30,40H,6-7,20H2,1-5H3,(H,34,38)(H,35,39)/t28-,29-,30+,33+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
(1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 573.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 124891526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).