2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid

C56H55N5O5 — CID 87327209

IUPAC2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid
SMILESC#CCN1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc21.NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(=O)CCC4)cc2)CCC1
InChIInChI=1S/C31H31N3O4.C25H24N2O/c1-5-18-33-25-19-24(21-10-7-6-8-11-21)27(32-28(25)38-20-26(33)35)22-12-14-23(15-13-22)31(16-9-17-31)34(29(36)37)30(2,3)4;26-25(14-5-15-25)19-12-10-18(11-13-19)24-20(17-6-2-1-3-7-17)16-21-22(27-24)8-4-9-23(21)28/h1,6-8,10-15,19H,9,16-18,20H2,2-4H3,(H,36,37);1-3,6-7,10-13,16H,4-5,8-9,14-15,26H2
InChIKeyLGCZKAOUQLLXGD-UHFFFAOYSA-N
MW878.09 g/mol
LogP11.20
Rot. Bonds8

About 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid

2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 87327209) has the molecular formula C56H55N5O5 and a molecular weight of 878.09 g/mol. Its IUPAC name is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID87327209
Molecular FormulaC56H55N5O5
Molecular Weight878.09 g/mol
Exact Mass877.42
IUPAC Name2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid
SMILESC#CCN1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc21.NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(=O)CCC4)cc2)CCC1
InChIInChI=1S/C31H31N3O4.C25H24N2O/c1-5-18-33-25-19-24(21-10-7-6-8-11-21)27(32-28(25)38-20-26(33)35)22-12-14-23(15-13-22)31(16-9-17-31)34(29(36)37)30(2,3)4;26-25(14-5-15-25)19-12-10-18(11-13-19)24-20(17-6-2-1-3-7-17)16-21-22(27-24)8-4-9-23(21)28/h1,6-8,10-15,19H,9,16-18,20H2,2-4H3,(H,36,37);1-3,6-7,10-13,16H,4-5,8-9,14-15,26H2
InChIKeyLGCZKAOUQLLXGD-UHFFFAOYSA-N
XLogP11.20
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.09
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid (CID 87327209) is 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid is C#CCN1C(=O)COc2nc(-c3ccc(C4(N(C(=O)O)C(C)(C)C)CCC4)cc3)c(-c3ccccc3)cc21.NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C(=O)CCC4)cc2)CCC1.
What is the InChIKey of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is LGCZKAOUQLLXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4.C25H24N2O/c1-5-18-33-25-19-24(21-10-7-6-8-11-21)27(32-28(25)38-20-26(33)35)22-12-14-23(15-13-22)31(16-9-17-31)34(29(36)37)30(2,3)4;26-25(14-5-15-25)19-12-10-18(11-13-19)24-20(17-6-2-1-3-7-17)16-21-22(27-24)8-4-9-23(21)28/h1,6-8,10-15,19H,9,16-18,20H2,2-4H3,(H,36,37);1-3,6-7,10-13,16H,4-5,8-9,14-15,26H2.
What are the key properties of 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid?
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 878.09 g/mol, XLogP of 11.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-7,8-dihydro-6H-quinolin-5-one;tert-butyl-[1-[4-(2-oxo-7-phenyl-1-prop-2-ynylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 87327209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).