tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate

C27H31N3O4 — CID 91757968

IUPACtert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
SMILESCc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12
InChIInChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
InChIKeySMDVXOGKDHVOGV-SQJMNOBHSA-N
MW461.56 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate

tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate (PubChem CID 91757968) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
PubChem CID91757968
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nametert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
SMILESCc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12
InChIInChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
InChIKeySMDVXOGKDHVOGV-SQJMNOBHSA-N
XLogP4.61
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate (CID 91757968) is tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate is Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12.
What is the InChIKey of tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate?
The InChIKey is SMDVXOGKDHVOGV-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate?
tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1-(1,4-dimethyl-2-oxoquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate is sourced from PubChem (CID 91757968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).