1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide

C44H40N8O5 — CID 162196995

IUPAC1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide
SMILESCc1ccc2c(N3CC(C(=O)NCc4cccnc4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC(C(=O)O)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H23N5O2.C19H17N3O3/c1-16-8-9-19-21(11-16)28-23(20-6-2-3-7-22(20)31)29-24(19)30-14-18(15-30)25(32)27-13-17-5-4-10-26-12-17;1-11-6-7-13-15(8-11)20-17(14-4-2-3-5-16(14)23)21-18(13)22-9-12(10-22)19(24)25/h2-12,18,31H,13-15H2,1H3,(H,27,32);2-8,12,23H,9-10H2,1H3,(H,24,25)
InChIKeyZRBNRBBVPXSAMZ-UHFFFAOYSA-N
MW760.86 g/mol
LogP6.29
Rot. Bonds8

About 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide

1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide (PubChem CID 162196995) has the molecular formula C44H40N8O5 and a molecular weight of 760.86 g/mol. Its IUPAC name is 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide
PubChem CID162196995
Molecular FormulaC44H40N8O5
Molecular Weight760.86 g/mol
Exact Mass760.31
IUPAC Name1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide
SMILESCc1ccc2c(N3CC(C(=O)NCc4cccnc4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC(C(=O)O)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H23N5O2.C19H17N3O3/c1-16-8-9-19-21(11-16)28-23(20-6-2-3-7-22(20)31)29-24(19)30-14-18(15-30)25(32)27-13-17-5-4-10-26-12-17;1-11-6-7-13-15(8-11)20-17(14-4-2-3-5-16(14)23)21-18(13)22-9-12(10-22)19(24)25/h2-12,18,31H,13-15H2,1H3,(H,27,32);2-8,12,23H,9-10H2,1H3,(H,24,25)
InChIKeyZRBNRBBVPXSAMZ-UHFFFAOYSA-N
XLogP6.29
TPSA177.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.86
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-2-ylmethyl)azetidine-3-carboxamide
CID 136613223
2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075
1-(2,4-dimethylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 17152021
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-2-carboxamide;molecular hydrogen
CID 158731625
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 158402880
[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid
CID 136653608
1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 140544630
butan-1-ol;N-[[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]formamide
CID 143198679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide?
The IUPAC name of 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide (CID 162196995) is 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide?
The canonical SMILES for 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide is Cc1ccc2c(N3CC(C(=O)NCc4cccnc4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC(C(=O)O)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide?
The InChIKey is ZRBNRBBVPXSAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.C19H17N3O3/c1-16-8-9-19-21(11-16)28-23(20-6-2-3-7-22(20)31)29-24(19)30-14-18(15-30)25(32)27-13-17-5-4-10-26-12-17;1-11-6-7-13-15(8-11)20-17(14-4-2-3-5-16(14)23)21-18(13)22-9-12(10-22)19(24)25/h2-12,18,31H,13-15H2,1H3,(H,27,32);2-8,12,23H,9-10H2,1H3,(H,24,25).
What are the key properties of 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide?
1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide has a molecular weight of 760.86 g/mol, XLogP of 6.29, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-3-ylmethyl)azetidine-3-carboxamide is sourced from PubChem (CID 162196995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).