1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate

C46H44N8O6 — CID 162158601

IUPAC1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(C3(C(=O)O)CCC3)ccc2n1
InChIInChI=1S/C24H24N4O3.C22H20N4O3/c1-2-31-22(30)24(10-5-11-24)17-8-9-19-18(12-17)20(27-23(25)26-19)21(29)28-13-15-6-3-4-7-16(15)14-28;23-21-24-17-7-6-15(22(20(28)29)8-3-9-22)10-16(17)18(25-21)19(27)26-11-13-4-1-2-5-14(13)12-26/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H2,25,26,27);1-2,4-7,10H,3,8-9,11-12H2,(H,28,29)(H2,23,24,25)
InChIKeyZMDWACSSSLEHSO-UHFFFAOYSA-N
MW804.91 g/mol
LogP6.23
Rot. Bonds7

About 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate

1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate (PubChem CID 162158601) has the molecular formula C46H44N8O6 and a molecular weight of 804.91 g/mol. Its IUPAC name is 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate
PubChem CID162158601
Molecular FormulaC46H44N8O6
Molecular Weight804.91 g/mol
Exact Mass804.34
IUPAC Name1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(C3(C(=O)O)CCC3)ccc2n1
InChIInChI=1S/C24H24N4O3.C22H20N4O3/c1-2-31-22(30)24(10-5-11-24)17-8-9-19-18(12-17)20(27-23(25)26-19)21(29)28-13-15-6-3-4-7-16(15)14-28;23-21-24-17-7-6-15(22(20(28)29)8-3-9-22)10-16(17)18(25-21)19(27)26-11-13-4-1-2-5-14(13)12-26/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H2,25,26,27);1-2,4-7,10H,3,8-9,11-12H2,(H,28,29)(H2,23,24,25)
InChIKeyZMDWACSSSLEHSO-UHFFFAOYSA-N
XLogP6.23
TPSA207.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate?
The IUPAC name of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate (CID 162158601) is 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate?
The canonical SMILES for 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CCC1.Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(C3(C(=O)O)CCC3)ccc2n1.
What is the InChIKey of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate?
The InChIKey is ZMDWACSSSLEHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C22H20N4O3/c1-2-31-22(30)24(10-5-11-24)17-8-9-19-18(12-17)20(27-23(25)26-19)21(29)28-13-15-6-3-4-7-16(15)14-28;23-21-24-17-7-6-15(22(20(28)29)8-3-9-22)10-16(17)18(25-21)19(27)26-11-13-4-1-2-5-14(13)12-26/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H2,25,26,27);1-2,4-7,10H,3,8-9,11-12H2,(H,28,29)(H2,23,24,25).
What are the key properties of 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate?
1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate has a molecular weight of 804.91 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid;ethyl 1-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 162158601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).