2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

C23H26N4O4 — CID 135771832

IUPAC2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOCCOC(=O)N[C@H]1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)C1
InChIInChI=1S/C23H26N4O4/c1-15-7-8-17-19(13-15)25-21(18-5-3-4-6-20(18)28)26-22(17)27-10-9-16(14-27)24-23(29)31-12-11-30-2/h3-8,13,16,28H,9-12,14H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyLVTHEKSSFDAJMQ-INIZCTEOSA-N
MW422.49 g/mol
LogP3.26
Rot. Bonds6

About 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate

2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135771832) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID135771832
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCOCCOC(=O)N[C@H]1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)C1
InChIInChI=1S/C23H26N4O4/c1-15-7-8-17-19(13-15)25-21(18-5-3-4-6-20(18)28)26-22(17)27-10-9-16(14-27)24-23(29)31-12-11-30-2/h3-8,13,16,28H,9-12,14H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyLVTHEKSSFDAJMQ-INIZCTEOSA-N
XLogP3.26
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen
CID 160958505
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;oxan-2-ylmethyl N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 159340061
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-2-carboxamide;molecular hydrogen
CID 158731625
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-pyridin-2-ylpropanamide;molecular hydrogen
CID 162119129
2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen
CID 159801682
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]phenol;N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]-3-methylbutanamide
CID 161090945
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
molecular hydrogen;[(3R)-oxolan-3-yl] N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 160741748
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 136649228

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 135771832) is 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is COCCOC(=O)N[C@H]1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)C1.
What is the InChIKey of 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is LVTHEKSSFDAJMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-7-8-17-19(13-15)25-21(18-5-3-4-6-20(18)28)26-22(17)27-10-9-16(14-27)24-23(29)31-12-11-30-2/h3-8,13,16,28H,9-12,14H2,1-2H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate?
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).