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

C45H50N8O5 — CID 159340061

IUPAC2-[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
SMILESCc1ccc2c(N3CCC(NC(=O)OCC4CCCCO4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H30N4O4.C19H20N4O/c1-17-9-10-20-22(14-17)28-24(21-7-2-3-8-23(21)31)29-25(20)30-12-11-18(15-30)27-26(32)34-16-19-6-4-5-13-33-19;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-3,7-10,14,18-19,31H,4-6,11-13,15-16H2,1H3,(H,27,32);2-7,10,13,24H,8-9,11,20H2,1H3/t;13-/m.1/s1
InChIKeyLGAJLVYGPPWJOY-UICPXCLUSA-N
MW782.95 g/mol
LogP7.03
Rot. Bonds7

About 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

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 (PubChem CID 159340061) has the molecular formula C45H50N8O5 and a molecular weight of 782.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159340061
Molecular FormulaC45H50N8O5
Molecular Weight782.95 g/mol
Exact Mass782.39
IUPAC Name2-[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
SMILESCc1ccc2c(N3CCC(NC(=O)OCC4CCCCO4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H30N4O4.C19H20N4O/c1-17-9-10-20-22(14-17)28-24(21-7-2-3-8-23(21)31)29-25(20)30-12-11-18(15-30)27-26(32)34-16-19-6-4-5-13-33-19;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-3,7-10,14,18-19,31H,4-6,11-13,15-16H2,1H3,(H,27,32);2-7,10,13,24H,8-9,11,20H2,1H3/t;13-/m.1/s1
InChIKeyLGAJLVYGPPWJOY-UICPXCLUSA-N
XLogP7.03
TPSA172.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 143198649
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832
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
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
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
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen
CID 160958505
molecular hydrogen;[(3R)-oxolan-3-yl] N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 160741748
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-2-carboxamide;molecular hydrogen
CID 158731625
2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen
CID 159801682
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
bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159956907

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(N3CCC(NC(=O)OCC4CCCCO4)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 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?
The InChIKey is LGAJLVYGPPWJOY-UICPXCLUSA-N. The full InChI is InChI=1S/C26H30N4O4.C19H20N4O/c1-17-9-10-20-22(14-17)28-24(21-7-2-3-8-23(21)31)29-25(20)30-12-11-18(15-30)27-26(32)34-16-19-6-4-5-13-33-19;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-3,7-10,14,18-19,31H,4-6,11-13,15-16H2,1H3,(H,27,32);2-7,10,13,24H,8-9,11,20H2,1H3/t;13-/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 782.95 g/mol, XLogP of 7.03, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159340061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).