3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide

C37H55N3O5 — CID 59176137

IUPAC3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C37H55N3O5/c1-37(2,36(41)38-30-15-18-39(3)19-16-30)25-27-7-13-34(32(23-27)29-9-11-31(43-5)12-10-29)45-26-28-8-14-35-33(24-28)40(20-22-44-35)17-6-21-42-4/h8-12,14,24,27,30,32,34H,6-7,13,15-23,25-26H2,1-5H3,(H,38,41)/t27-,32+,34-/m0/s1
InChIKeyIFAGENVEDLDCLQ-YBLXTWFBSA-N
MW621.86 g/mol
LogP6.03
Rot. Bonds13

About 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide

3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 59176137) has the molecular formula C37H55N3O5 and a molecular weight of 621.86 g/mol. Its IUPAC name is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID59176137
Molecular FormulaC37H55N3O5
Molecular Weight621.86 g/mol
Exact Mass621.41
IUPAC Name3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C37H55N3O5/c1-37(2,36(41)38-30-15-18-39(3)19-16-30)25-27-7-13-34(32(23-27)29-9-11-31(43-5)12-10-29)45-26-28-8-14-35-33(24-28)40(20-22-44-35)17-6-21-42-4/h8-12,14,24,27,30,32,34H,6-7,13,15-23,25-26H2,1-5H3,(H,38,41)/t27-,32+,34-/m0/s1
InChIKeyIFAGENVEDLDCLQ-YBLXTWFBSA-N
XLogP6.03
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide with MolForge

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Related Compounds

Acetamide,N-[2-[3,4-dihydro-7-[[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-piperidinyl]oxy]methyl]-1(2H)-quinolinyl]ethyl]-
CID 9851682
2-(3-Aminomethyl-phenyl)-4-[5-(2,6-dimethyl-piperidin-1-yl)-pentyl]-4H-benzo[1,4]oxazin-3-one
CID 18675252
1-(2-Ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 16018217
4-(2,6-dimethyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
CID 22512857
N-[(2-Ethoxyphenyl)methyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018225
N-[2-(2,4-Dimethoxyphenyl)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018245
N-[2-(4-Ethoxyphenyl)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018247
4-[5-(2,6-Dimethyl-piperidin-1-yl)-pentyl]-2-(4-methoxy-phenyl)-4H-benzo[1,4]oxazin-3-one
CID 18675223
N-(1-Benzylpiperidin-4-YL)-4-(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22512858
N-[3-(4-benzylpiperidino)propyl]-4-keto-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butyramide
CID 22512946
1-(2,6-Dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[(2-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521288
1-(2-Ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide (CID 59176137) is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide is COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCN(C)CC4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is IFAGENVEDLDCLQ-YBLXTWFBSA-N. The full InChI is InChI=1S/C37H55N3O5/c1-37(2,36(41)38-30-15-18-39(3)19-16-30)25-27-7-13-34(32(23-27)29-9-11-31(43-5)12-10-29)45-26-28-8-14-35-33(24-28)40(20-22-44-35)17-6-21-42-4/h8-12,14,24,27,30,32,34H,6-7,13,15-23,25-26H2,1-5H3,(H,38,41)/t27-,32+,34-/m0/s1.
What are the key properties of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide?
3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 621.86 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 59176137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).