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

C35H43N3O7 — CID 11621445

IUPAC(3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
SMILESCCN(C(=O)[C@H]1CNCC[C@@H]1c1cccc(OCc2cc(OC)cc(OC)c2)c1)c1ccc2c(c1)N(CCCOC)C(=O)CO2
InChIInChI=1S/C35H43N3O7/c1-5-37(26-10-11-33-32(19-26)38(14-7-15-41-2)34(39)23-45-33)35(40)31-21-36-13-12-30(31)25-8-6-9-27(18-25)44-22-24-16-28(42-3)20-29(17-24)43-4/h6,8-11,16-20,30-31,36H,5,7,12-15,21-23H2,1-4H3/t30-,31+/m1/s1
InChIKeySWWYGPSOVNQIHR-JSOSNVBQSA-N
MW617.74 g/mol
LogP4.79
Rot. Bonds13

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

(3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 11621445) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
PubChem CID11621445
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Name(3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
SMILESCCN(C(=O)[C@H]1CNCC[C@@H]1c1cccc(OCc2cc(OC)cc(OC)c2)c1)c1ccc2c(c1)N(CCCOC)C(=O)CO2
InChIInChI=1S/C35H43N3O7/c1-5-37(26-10-11-33-32(19-26)38(14-7-15-41-2)34(39)23-45-33)35(40)31-21-36-13-12-30(31)25-8-6-9-27(18-25)44-22-24-16-28(42-3)20-29(17-24)43-4/h6,8-11,16-20,30-31,36H,5,7,12-15,21-23H2,1-4H3/t30-,31+/m1/s1
InChIKeySWWYGPSOVNQIHR-JSOSNVBQSA-N
XLogP4.79
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 11621445) is (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is CCN(C(=O)[C@H]1CNCC[C@@H]1c1cccc(OCc2cc(OC)cc(OC)c2)c1)c1ccc2c(c1)N(CCCOC)C(=O)CO2.
What is the InChIKey of (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
The InChIKey is SWWYGPSOVNQIHR-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-5-37(26-10-11-33-32(19-26)38(14-7-15-41-2)34(39)23-45-33)35(40)31-21-36-13-12-30(31)25-8-6-9-27(18-25)44-22-24-16-28(42-3)20-29(17-24)43-4/h6,8-11,16-20,30-31,36H,5,7,12-15,21-23H2,1-4H3/t30-,31+/m1/s1.
What are the key properties of (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?
(3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 617.74 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]-N-ethyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 11621445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).