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

C45H50N8O5 — CID 159786759

IUPAC2-[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
SMILESCc1ccc2c(N3CC[C@H](CN)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H28N4O4.C20H22N4O/c1-16-6-7-19-21(12-16)27-23(20-4-2-3-5-22(20)30)28-24(19)29-10-8-17(14-29)13-26-25(31)33-18-9-11-32-15-18;1-13-6-7-15-17(10-13)22-19(16-4-2-3-5-18(16)25)23-20(15)24-9-8-14(11-21)12-24/h2-7,12,17-18,30H,8-11,13-15H2,1H3,(H,26,31);2-7,10,14,25H,8-9,11-12,21H2,1H3/t17-,18-;14-/m11/s1
InChIKeyNIAWJOUPWDTRCM-IUFOXXPUSA-N
MW782.95 g/mol
LogP6.75
Rot. Bonds8

About 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

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 (PubChem CID 159786759) has the molecular formula C45H50N8O5 and a molecular weight of 782.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159786759
Molecular FormulaC45H50N8O5
Molecular Weight782.95 g/mol
Exact Mass782.39
IUPAC Name2-[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
SMILESCc1ccc2c(N3CC[C@H](CN)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H28N4O4.C20H22N4O/c1-16-6-7-19-21(12-16)27-23(20-4-2-3-5-22(20)30)28-24(19)29-10-8-17(14-29)13-26-25(31)33-18-9-11-32-15-18;1-13-6-7-15-17(10-13)22-19(16-4-2-3-5-18(16)25)23-20(15)24-9-8-14(11-21)12-24/h2-7,12,17-18,30H,8-11,13-15H2,1H3,(H,26,31);2-7,10,14,25H,8-9,11-12,21H2,1H3/t17-,18-;14-/m11/s1
InChIKeyNIAWJOUPWDTRCM-IUFOXXPUSA-N
XLogP6.75
TPSA172.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(N3CC[C@H](CN)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 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?
The InChIKey is NIAWJOUPWDTRCM-IUFOXXPUSA-N. The full InChI is InChI=1S/C25H28N4O4.C20H22N4O/c1-16-6-7-19-21(12-16)27-23(20-4-2-3-5-22(20)30)28-24(19)29-10-8-17(14-29)13-26-25(31)33-18-9-11-32-15-18;1-13-6-7-15-17(10-13)22-19(16-4-2-3-5-18(16)25)23-20(15)24-9-8-14(11-21)12-24/h2-7,12,17-18,30H,8-11,13-15H2,1H3,(H,26,31);2-7,10,14,25H,8-9,11-12,21H2,1H3/t17-,18-;14-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 782.95 g/mol, XLogP of 6.75, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159786759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).