(3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

About (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

(3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 70325128) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name	(3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
PubChem CID	70325128
Molecular Formula	C35H39N3O6
Molecular Weight	597.71 g/mol
Exact Mass	597.28
IUPAC Name	(3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
SMILES	COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4ccc(O)c(C(C)=O)c4)c3)C3CC3)cc21
InChI	InChI=1S/C35H39N3O6/c1-22(39)29-18-24(7-11-32(29)40)23-5-3-6-25(17-23)28-13-14-36-20-30(28)35(42)38(26-8-9-26)27-10-12-33-31(19-27)37(15-4-16-43-2)34(41)21-44-33/h3,5-7,10-12,17-19,26,28,30,36,40H,4,8-9,13-16,20-21H2,1-2H3/t28-,30+/m1/s1
InChIKey	KOGXUTPECAETLO-DGPALRBDSA-N
XLogP	4.91
TPSA	108.41 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 70325128) is (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-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-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4ccc(O)c(C(C)=O)c4)c3)C3CC3)cc21.

What is the InChIKey of (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The InChIKey is KOGXUTPECAETLO-DGPALRBDSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-22(39)29-18-24(7-11-32(29)40)23-5-3-6-25(17-23)28-13-14-36-20-30(28)35(42)38(26-8-9-26)27-10-12-33-31(19-27)37(15-4-16-43-2)34(41)21-44-33/h3,5-7,10-12,17-19,26,28,30,36,40H,4,8-9,13-16,20-21H2,1-2H3/t28-,30+/m1/s1.

What are the key properties of (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

(3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 597.71 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[3-(3-acetyl-4-hydroxyphenyl)phenyl]-N-cyclopropyl-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70325128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).