[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid

C26H30N4O4 — CID 136653608

IUPAC[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid
SMILESCc1ccc2c(N3CC(C4CCOC4)C[C@H](N(C)C(=O)O)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H30N4O4/c1-16-7-8-20-22(11-16)27-24(21-5-3-4-6-23(21)31)28-25(20)30-13-18(17-9-10-34-15-17)12-19(14-30)29(2)26(32)33/h3-8,11,17-19,31H,9-10,12-15H2,1-2H3,(H,32,33)/t17?,18?,19-/m0/s1
InChIKeyHIIITKRBTZXHRY-ACBHZAAOSA-N
MW462.55 g/mol
LogP4.15
Rot. Bonds4

About [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid

[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid (PubChem CID 136653608) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid
PubChem CID136653608
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid
SMILESCc1ccc2c(N3CC(C4CCOC4)C[C@H](N(C)C(=O)O)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H30N4O4/c1-16-7-8-20-22(11-16)27-24(21-5-3-4-6-23(21)31)28-25(20)30-13-18(17-9-10-34-15-17)12-19(14-30)29(2)26(32)33/h3-8,11,17-19,31H,9-10,12-15H2,1-2H3,(H,32,33)/t17?,18?,19-/m0/s1
InChIKeyHIIITKRBTZXHRY-ACBHZAAOSA-N
XLogP4.15
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid with MolForge

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Related Compounds

2-(4-chloro-7-methylquinazolin-2-yl)phenol;1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]azetidine-3-carboxylic acid
CID 159471122
molecular hydrogen;[(3R)-oxolan-3-yl] N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 160741748
2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159956907
2-[4-[(3S)-3-aminopiperidin-1-yl]-7-methylquinazolin-2-yl]phenol;[(3R)-oxolan-3-yl] N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]carbamate
CID 159313773
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 136658391
2-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;[(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 159786759
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
2-[4-(4-azatricyclo[3.3.0.02,8]octan-4-yl)-7-methylquinazolin-2-yl]phenol
CID 163954192
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832
1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-N-(pyridin-2-ylmethyl)azetidine-3-carboxamide
CID 136613223
[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid
CID 66616518

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid (CID 136653608) is [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid is Cc1ccc2c(N3CC(C4CCOC4)C[C@H](N(C)C(=O)O)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid?
The InChIKey is HIIITKRBTZXHRY-ACBHZAAOSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16-7-8-20-22(11-16)27-24(21-5-3-4-6-23(21)31)28-25(20)30-13-18(17-9-10-34-15-17)12-19(14-30)29(2)26(32)33/h3-8,11,17-19,31H,9-10,12-15H2,1-2H3,(H,32,33)/t17?,18?,19-/m0/s1.
What are the key properties of [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid?
[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid has a molecular weight of 462.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-5-(oxolan-3-yl)piperidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 136653608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).