tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate

C39H44N4O6 — CID 58005561

IUPACtert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(C#N)c4)c3)C3CC3)cc21
InChIInChI=1S/C39H44N4O6/c1-39(2,3)49-38(46)41-18-16-32(29-11-6-10-28(21-29)27-9-5-8-26(20-27)23-40)33(24-41)37(45)43(30-12-13-30)31-14-15-35-34(22-31)42(17-7-19-47-4)36(44)25-48-35/h5-6,8-11,14-15,20-22,30,32-33H,7,12-13,16-19,24-25H2,1-4H3/t32-,33+/m1/s1
InChIKeyQXRFILXSLFHIAF-SAIUNTKASA-N
MW664.80 g/mol
LogP6.52
Rot. Bonds9

About tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 58005561) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID58005561
Molecular FormulaC39H44N4O6
Molecular Weight664.80 g/mol
Exact Mass664.33
IUPAC Nametert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(C#N)c4)c3)C3CC3)cc21
InChIInChI=1S/C39H44N4O6/c1-39(2,3)49-38(46)41-18-16-32(29-11-6-10-28(21-29)27-9-5-8-26(20-27)23-40)33(24-41)37(45)43(30-12-13-30)31-14-15-35-34(22-31)42(17-7-19-47-4)36(44)25-48-35/h5-6,8-11,14-15,20-22,30,32-33H,7,12-13,16-19,24-25H2,1-4H3/t32-,33+/m1/s1
InChIKeyQXRFILXSLFHIAF-SAIUNTKASA-N
XLogP6.52
TPSA112.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate (CID 58005561) is tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(C#N)c4)c3)C3CC3)cc21.
What is the InChIKey of tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is QXRFILXSLFHIAF-SAIUNTKASA-N. The full InChI is InChI=1S/C39H44N4O6/c1-39(2,3)49-38(46)41-18-16-32(29-11-6-10-28(21-29)27-9-5-8-26(20-27)23-40)33(24-41)37(45)43(30-12-13-30)31-14-15-35-34(22-31)42(17-7-19-47-4)36(44)25-48-35/h5-6,8-11,14-15,20-22,30,32-33H,7,12-13,16-19,24-25H2,1-4H3/t32-,33+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 664.80 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[3-(3-cyanophenyl)phenyl]-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).