bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride

C48H55ClF2N8O6 — CID 159659736

IUPACbis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
SMILESCCOC(=O)NC[C@@H]1CCCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.CCOC(=O)NC[C@@H]1CCCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.Cl
InChIInChI=1S/2C24H27FN4O3.ClH/c2*1-3-32-24(31)26-13-16-6-5-11-29(14-16)23-17-10-9-15(2)12-19(17)27-22(28-23)21-18(25)7-4-8-20(21)30;/h2*4,7-10,12,16,30H,3,5-6,11,13-14H2,1-2H3,(H,26,31);1H/t2*16-;/m00./s1
InChIKeyNRWABVQDZUYBOM-WUBQCMAVSA-N
MW913.47 g/mol
LogP9.25
Rot. Bonds10

About bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride

bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride (PubChem CID 159659736) has the molecular formula C48H55ClF2N8O6 and a molecular weight of 913.47 g/mol. Its IUPAC name is bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride.

Molecular Properties

Compound Namebis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
PubChem CID159659736
Molecular FormulaC48H55ClF2N8O6
Molecular Weight913.47 g/mol
Exact Mass912.39
IUPAC Namebis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
SMILESCCOC(=O)NC[C@@H]1CCCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.CCOC(=O)NC[C@@H]1CCCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.Cl
InChIInChI=1S/2C24H27FN4O3.ClH/c2*1-3-32-24(31)26-13-16-6-5-11-29(14-16)23-17-10-9-15(2)12-19(17)27-22(28-23)21-18(25)7-4-8-20(21)30;/h2*4,7-10,12,16,30H,3,5-6,11,13-14H2,1-2H3,(H,26,31);1H/t2*16-;/m00./s1
InChIKeyNRWABVQDZUYBOM-WUBQCMAVSA-N
XLogP9.25
TPSA175.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.47
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 137227865
2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen
CID 159626293
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160996123
[(3S)-oxolan-3-yl] N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 143245136
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
2-[4-[3-(ethylamino)pyrrolidin-1-yl]-7-methylquinazolin-2-yl]-3-fluorophenol
CID 141177982
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075
bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159956907
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 136649228
molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 157251616
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 159190379
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972

Frequently Asked Questions

What is the IUPAC name of bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?
The IUPAC name of bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride (CID 159659736) is bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride.
What is the SMILES notation for bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?
The canonical SMILES for bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride is CCOC(=O)NC[C@@H]1CCCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.CCOC(=O)NC[C@@H]1CCCN(c2nc(-c3c(O)cccc3F)nc3cc(C)ccc23)C1.Cl.
What is the InChIKey of bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?
The InChIKey is NRWABVQDZUYBOM-WUBQCMAVSA-N. The full InChI is InChI=1S/2C24H27FN4O3.ClH/c2*1-3-32-24(31)26-13-16-6-5-11-29(14-16)23-17-10-9-15(2)12-19(17)27-22(28-23)21-18(25)7-4-8-20(21)30;/h2*4,7-10,12,16,30H,3,5-6,11,13-14H2,1-2H3,(H,26,31);1H/t2*16-;/m00./s1.
What are the key properties of bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride?
bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride has a molecular weight of 913.47 g/mol, XLogP of 9.25, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride is sourced from PubChem (CID 159659736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).