molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C24H34N4O3 — CID 160934075

IUPACmolecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCCOC(=O)NC[C@@H]1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H28N4O3.3H2/c1-3-12-31-24(30)25-14-17-10-11-28(15-17)23-18-9-8-16(2)13-20(18)26-22(27-23)19-6-4-5-7-21(19)29;;;/h4-9,13,17,29H,3,10-12,14-15H2,1-2H3,(H,25,30);3*1H/t17-;;;/m0.../s1
InChIKeySTQNJCJVXHRCNC-FCQHKQNSSA-N
MW426.56 g/mol
LogP5.01
Rot. Bonds6

About molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate

molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 160934075) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemolecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID160934075
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Namemolecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCCCOC(=O)NC[C@@H]1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H28N4O3.3H2/c1-3-12-31-24(30)25-14-17-10-11-28(15-17)23-18-9-8-16(2)13-20(18)26-22(27-23)19-6-4-5-7-21(19)29;;;/h4-9,13,17,29H,3,10-12,14-15H2,1-2H3,(H,25,30);3*1H/t17-;;;/m0.../s1
InChIKeySTQNJCJVXHRCNC-FCQHKQNSSA-N
XLogP5.01
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 160934075) is molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CCCOC(=O)NC[C@@H]1CCN(c2nc(-c3ccccc3O)nc3cc(C)ccc23)C1.[H][H].[H][H].[H][H].
What is the InChIKey of molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is STQNJCJVXHRCNC-FCQHKQNSSA-N. The full InChI is InChI=1S/C24H28N4O3.3H2/c1-3-12-31-24(30)25-14-17-10-11-28(15-17)23-18-9-8-16(2)13-20(18)26-22(27-23)19-6-4-5-7-21(19)29;;;/h4-9,13,17,29H,3,10-12,14-15H2,1-2H3,(H,25,30);3*1H/t17-;;;/m0.../s1.
What are the key properties of molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 160934075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).