2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate

C47H56N8O4 — CID 158402880

IUPAC2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CCC[C@@H](CN)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@@H](CNC(=O)OC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H32N4O3.C21H24N4O/c1-17-11-12-19-21(14-17)28-23(20-9-5-6-10-22(20)31)29-24(19)30-13-7-8-18(16-30)15-27-25(32)33-26(2,3)4;1-14-8-9-16-18(11-14)23-20(17-6-2-3-7-19(17)26)24-21(16)25-10-4-5-15(12-22)13-25/h5-6,9-12,14,18,31H,7-8,13,15-16H2,1-4H3,(H,27,32);2-3,6-9,11,15,26H,4-5,10,12-13,22H2,1H3/t18-;15-/m00/s1
InChIKeyGYHXEFCIPCUREK-OSTUKCPISA-N
MW797.02 g/mol
LogP8.54
Rot. Bonds7

About 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate

2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 158402880) has the molecular formula C47H56N8O4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
PubChem CID158402880
Molecular FormulaC47H56N8O4
Molecular Weight797.02 g/mol
Exact Mass796.44
IUPAC Name2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CCC[C@@H](CN)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@@H](CNC(=O)OC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C26H32N4O3.C21H24N4O/c1-17-11-12-19-21(14-17)28-23(20-9-5-6-10-22(20)31)29-24(19)30-13-7-8-18(16-30)15-27-25(32)33-26(2,3)4;1-14-8-9-16-18(11-14)23-20(17-6-2-3-7-19(17)26)24-21(16)25-10-4-5-15(12-22)13-25/h5-6,9-12,14,18,31H,7-8,13,15-16H2,1-4H3,(H,27,32);2-3,6-9,11,15,26H,4-5,10,12-13,22H2,1H3/t18-;15-/m00/s1
InChIKeyGYHXEFCIPCUREK-OSTUKCPISA-N
XLogP8.54
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972
molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 157251616
1-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 140544630
bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159659736
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 137227865
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832
2-(7-methyl-4-piperidin-1-ylquinazolin-2-yl)phenol
CID 136638558
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate (CID 158402880) is 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate is Cc1ccc2c(N3CCC[C@@H](CN)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CCC[C@@H](CNC(=O)OC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is GYHXEFCIPCUREK-OSTUKCPISA-N. The full InChI is InChI=1S/C26H32N4O3.C21H24N4O/c1-17-11-12-19-21(14-17)28-23(20-9-5-6-10-22(20)31)29-24(19)30-13-7-8-18(16-30)15-27-25(32)33-26(2,3)4;1-14-8-9-16-18(11-14)23-20(17-6-2-3-7-19(17)26)24-21(16)25-10-4-5-15(12-22)13-25/h5-6,9-12,14,18,31H,7-8,13,15-16H2,1-4H3,(H,27,32);2-3,6-9,11,15,26H,4-5,10,12-13,22H2,1H3/t18-;15-/m00/s1.
What are the key properties of 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 797.02 g/mol, XLogP of 8.54, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 158402880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).