(4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

C37H45N3O8 — CID 70325651

IUPAC(4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)C3CNCC[C@@H]3c3cc(OC)cc(OCc4cc(OC)cc(OC)c4)c3)C3CC3)cc21
InChIInChI=1S/C37H45N3O8/c1-43-13-5-12-39-34-18-27(8-9-35(34)48-23-36(39)41)40(26-6-7-26)37(42)33-21-38-11-10-32(33)25-16-30(46-4)20-31(17-25)47-22-24-14-28(44-2)19-29(15-24)45-3/h8-9,14-20,26,32-33,38H,5-7,10-13,21-23H2,1-4H3/t32-,33?/m1/s1
InChIKeyRMGAXHVITBROSQ-KWRHIPAJSA-N
MW659.78 g/mol
LogP4.94
Rot. Bonds14

About (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

(4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 70325651) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
PubChem CID70325651
Molecular FormulaC37H45N3O8
Molecular Weight659.78 g/mol
Exact Mass659.32
IUPAC Name(4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)C3CNCC[C@@H]3c3cc(OC)cc(OCc4cc(OC)cc(OC)c4)c3)C3CC3)cc21
InChIInChI=1S/C37H45N3O8/c1-43-13-5-12-39-34-18-27(8-9-35(34)48-23-36(39)41)40(26-6-7-26)37(42)33-21-38-11-10-32(33)25-16-30(46-4)20-31(17-25)47-22-24-14-28(44-2)19-29(15-24)45-3/h8-9,14-20,26,32-33,38H,5-7,10-13,21-23H2,1-4H3/t32-,33?/m1/s1
InChIKeyRMGAXHVITBROSQ-KWRHIPAJSA-N
XLogP4.94
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
The IUPAC name of (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 70325651) is (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.
What is the SMILES notation for (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
The canonical SMILES for (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)COc2ccc(N(C(=O)C3CNCC[C@@H]3c3cc(OC)cc(OCc4cc(OC)cc(OC)c4)c3)C3CC3)cc21.
What is the InChIKey of (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
The InChIKey is RMGAXHVITBROSQ-KWRHIPAJSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-43-13-5-12-39-34-18-27(8-9-35(34)48-23-36(39)41)40(26-6-7-26)37(42)33-21-38-11-10-32(33)25-16-30(46-4)20-31(17-25)47-22-24-14-28(44-2)19-29(15-24)45-3/h8-9,14-20,26,32-33,38H,5-7,10-13,21-23H2,1-4H3/t32-,33?/m1/s1.
What are the key properties of (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
(4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 659.78 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-cyclopropyl-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70325651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).