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

C45H50N8O5 — CID 159313773

IUPAC2-[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
SMILESCc1ccc2c(N3CCC[C@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@H](NC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H28N4O4.C20H22N4O/c1-16-8-9-19-21(13-16)27-23(20-6-2-3-7-22(20)30)28-24(19)29-11-4-5-17(14-29)26-25(31)33-18-10-12-32-15-18;1-13-8-9-15-17(11-13)22-19(16-6-2-3-7-18(16)25)23-20(15)24-10-4-5-14(21)12-24/h2-3,6-9,13,17-18,30H,4-5,10-12,14-15H2,1H3,(H,26,31);2-3,6-9,11,14,25H,4-5,10,12,21H2,1H3/t17-,18+;14-/m00/s1
InChIKeyLCWKIDWXLISAHQ-IHTFCEMNSA-N
MW782.95 g/mol
LogP7.03
Rot. Bonds6

About 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

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 (PubChem CID 159313773) has the molecular formula C45H50N8O5 and a molecular weight of 782.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159313773
Molecular FormulaC45H50N8O5
Molecular Weight782.95 g/mol
Exact Mass782.39
IUPAC Name2-[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
SMILESCc1ccc2c(N3CCC[C@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@H](NC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C25H28N4O4.C20H22N4O/c1-16-8-9-19-21(13-16)27-23(20-6-2-3-7-22(20)30)28-24(19)29-11-4-5-17(14-29)26-25(31)33-18-10-12-32-15-18;1-13-8-9-15-17(11-13)22-19(16-6-2-3-7-18(16)25)23-20(15)24-10-4-5-14(21)12-24/h2-3,6-9,13,17-18,30H,4-5,10-12,14-15H2,1H3,(H,26,31);2-3,6-9,11,14,25H,4-5,10,12,21H2,1H3/t17-,18+;14-/m00/s1
InChIKeyLCWKIDWXLISAHQ-IHTFCEMNSA-N
XLogP7.03
TPSA172.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(N3CCC[C@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@H](NC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 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?
The InChIKey is LCWKIDWXLISAHQ-IHTFCEMNSA-N. The full InChI is InChI=1S/C25H28N4O4.C20H22N4O/c1-16-8-9-19-21(13-16)27-23(20-6-2-3-7-22(20)30)28-24(19)29-11-4-5-17(14-29)26-25(31)33-18-10-12-32-15-18;1-13-8-9-15-17(11-13)22-19(16-6-2-3-7-18(16)25)23-20(15)24-10-4-5-14(21)12-24/h2-3,6-9,13,17-18,30H,4-5,10-12,14-15H2,1H3,(H,26,31);2-3,6-9,11,14,25H,4-5,10,12,21H2,1H3/t17-,18+;14-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 782.95 g/mol, XLogP of 7.03, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159313773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).