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

C38H45N3O6 — CID 70894567

IUPACtert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21
InChIInChI=1S/C38H45N3O6/c1-38(2,3)47-37(44)39-20-18-31(28-13-8-12-27(22-28)26-10-6-5-7-11-26)32(24-39)36(43)41(29-14-15-29)30-16-17-34-33(23-30)40(19-9-21-45-4)35(42)25-46-34/h5-8,10-13,16-17,22-23,29,31-32H,9,14-15,18-21,24-25H2,1-4H3/t31-,32?/m1/s1
InChIKeyZVFRJQFKCCOWIG-XGDNGBMYSA-N
MW639.79 g/mol
LogP6.65
Rot. Bonds9

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

tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (PubChem CID 70894567) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
PubChem CID70894567
Molecular FormulaC38H45N3O6
Molecular Weight639.79 g/mol
Exact Mass639.33
IUPAC Nametert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
SMILESCOCCCN1C(=O)COc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21
InChIInChI=1S/C38H45N3O6/c1-38(2,3)47-37(44)39-20-18-31(28-13-8-12-27(22-28)26-10-6-5-7-11-26)32(24-39)36(43)41(29-14-15-29)30-16-17-34-33(23-30)40(19-9-21-45-4)35(42)25-46-34/h5-8,10-13,16-17,22-23,29,31-32H,9,14-15,18-21,24-25H2,1-4H3/t31-,32?/m1/s1
InChIKeyZVFRJQFKCCOWIG-XGDNGBMYSA-N
XLogP6.65
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate (CID 70894567) is tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)C3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4ccccc4)c3)C3CC3)cc21.
What is the InChIKey of tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
The InChIKey is ZVFRJQFKCCOWIG-XGDNGBMYSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-38(2,3)47-37(44)39-20-18-31(28-13-8-12-27(22-28)26-10-6-5-7-11-26)32(24-39)36(43)41(29-14-15-29)30-16-17-34-33(23-30)40(19-9-21-45-4)35(42)25-46-34/h5-8,10-13,16-17,22-23,29,31-32H,9,14-15,18-21,24-25H2,1-4H3/t31-,32?/m1/s1.
What are the key properties of tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate?
tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 70894567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).