(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide

C40H46N2O5 — CID 59176168

IUPAC(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CC[C@H](C(=O)NCc4cccc(-c5ccccc5)c4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C40H46N2O5/c1-44-22-7-20-42-21-23-46-39-18-12-30(25-37(39)42)28-47-38-19-15-34(26-36(38)32-13-16-35(45-2)17-14-32)40(43)41-27-29-8-6-11-33(24-29)31-9-4-3-5-10-31/h3-6,8-14,16-18,24-25,34,36,38H,7,15,19-23,26-28H2,1-2H3,(H,41,43)/t34-,36+,38-/m0/s1
InChIKeyZWNJKRSCUQNHHM-UFEXNNADSA-N
MW634.82 g/mol
LogP7.38
Rot. Bonds13

About (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide

(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 59176168) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID59176168
Molecular FormulaC40H46N2O5
Molecular Weight634.82 g/mol
Exact Mass634.34
IUPAC Name(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CC[C@H](C(=O)NCc4cccc(-c5ccccc5)c4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C40H46N2O5/c1-44-22-7-20-42-21-23-46-39-18-12-30(25-37(39)42)28-47-38-19-15-34(26-36(38)32-13-16-35(45-2)17-14-32)40(43)41-27-29-8-6-11-33(24-29)31-9-4-3-5-10-31/h3-6,8-14,16-18,24-25,34,36,38H,7,15,19-23,26-28H2,1-2H3,(H,41,43)/t34-,36+,38-/m0/s1
InChIKeyZWNJKRSCUQNHHM-UFEXNNADSA-N
XLogP7.38
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

3',6-dimethoxy-N-(4'-((1-methylpiperidin-4-yl)oxy)-[1,1'-biphenyl]-4-yl)-[1,1'-biphenyl]-3-carboxamide
CID 91758309
4-methoxy-3-(3-methoxyphenyl)-N-[4-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063067
4-methoxy-3-(3-methoxyphenyl)-N-[3-methyl-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063092
4-methoxy-3-(4-methoxyphenyl)-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063180
N-[3-[2-(1-adamantylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735133
N-[3-[3-(1-adamantylamino)propyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735140
N-[4-[2-[2-(dimethylamino)ethoxy]-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 132495317
N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 134132164
N-[3-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 134136753
N-[4-[3-[2-(dimethylamino)ethoxy]-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 134150220
N-[2-[3-(dimethylamino)propoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 134156002
N-[2-[2-(dimethylamino)ethoxy]-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 134157244

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide (CID 59176168) is (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide is COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](C(=O)NCc4cccc(-c5ccccc5)c4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is ZWNJKRSCUQNHHM-UFEXNNADSA-N. The full InChI is InChI=1S/C40H46N2O5/c1-44-22-7-20-42-21-23-46-39-18-12-30(25-37(39)42)28-47-38-19-15-34(26-36(38)32-13-16-35(45-2)17-14-32)40(43)41-27-29-8-6-11-33(24-29)31-9-4-3-5-10-31/h3-6,8-14,16-18,24-25,34,36,38H,7,15,19-23,26-28H2,1-2H3,(H,41,43)/t34-,36+,38-/m0/s1.
What are the key properties of (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide?
(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 634.82 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).