6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid

C29H31N5O5 — CID 137368201

IUPAC6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
SMILESCCC(NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)O)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31N5O5/c1-5-21(33-28(38)39-29(2,3)4)25-32-23-13-9-12-22(31-17-19-15-14-18(16-30-19)27(36)37)24(23)26(35)34(25)20-10-7-6-8-11-20/h6-16,21,31H,5,17H2,1-4H3,(H,33,38)(H,36,37)
InChIKeyQJCNXVISRAHUTM-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.07
Rot. Bonds8

About 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid

6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 137368201) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID137368201
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
SMILESCCC(NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)O)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31N5O5/c1-5-21(33-28(38)39-29(2,3)4)25-32-23-13-9-12-22(31-17-19-15-14-18(16-30-19)27(36)37)24(23)26(35)34(25)20-10-7-6-8-11-20/h6-16,21,31H,5,17H2,1-4H3,(H,33,38)(H,36,37)
InChIKeyQJCNXVISRAHUTM-UHFFFAOYSA-N
XLogP5.07
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
CID 158403850
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
CID 160977053
tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
CID 146634121
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
CID 154441229
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate
CID 139556761
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid (CID 137368201) is 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid is CCC(NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)O)cn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is QJCNXVISRAHUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-5-21(33-28(38)39-29(2,3)4)25-32-23-13-9-12-22(31-17-19-15-14-18(16-30-19)27(36)37)24(23)26(35)34(25)20-10-7-6-8-11-20/h6-16,21,31H,5,17H2,1-4H3,(H,33,38)(H,36,37).
What are the key properties of 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid?
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 529.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 137368201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).