N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen

C25H36N4O2 — CID 160958505

IUPACN-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)CC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H30N4O2.3H2/c1-16-9-10-18-20(13-16)27-23(19-7-5-6-8-21(19)30)28-24(18)29-12-11-17(15-29)26-22(31)14-25(2,3)4;;;/h5-10,13,17,30H,11-12,14-15H2,1-4H3,(H,26,31);3*1H/t17-;;;/m1.../s1
InChIKeySWSBWZWIUATIIH-NMRXSTGRSA-N
MW424.59 g/mol
LogP5.18
Rot. Bonds4

About N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen

N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen (PubChem CID 160958505) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen
PubChem CID160958505
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen
SMILESCc1ccc2c(N3CC[C@@H](NC(=O)CC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H30N4O2.3H2/c1-16-9-10-18-20(13-16)27-23(19-7-5-6-8-21(19)30)28-24(18)29-12-11-17(15-29)26-22(31)14-25(2,3)4;;;/h5-10,13,17,30H,11-12,14-15H2,1-4H3,(H,26,31);3*1H/t17-;;;/m1.../s1
InChIKeySWSBWZWIUATIIH-NMRXSTGRSA-N
XLogP5.18
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-pyridin-2-ylpropanamide;molecular hydrogen
CID 162119129
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-2-carboxamide;molecular hydrogen
CID 158731625
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832
N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]-3-pyridin-2-ylpropanamide;molecular hydrogen
CID 159426749
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]phenol;N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]-3-methylbutanamide
CID 161090945
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972
molecular hydrogen;[(3R)-oxolan-3-yl] N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 160741748
2-methylpropyl N-[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate;molecular hydrogen
CID 159801682
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;oxan-2-ylmethyl N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 159340061
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen?
The IUPAC name of N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen (CID 160958505) is N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen.
What is the SMILES notation for N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen?
The canonical SMILES for N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen is Cc1ccc2c(N3CC[C@@H](NC(=O)CC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen?
The InChIKey is SWSBWZWIUATIIH-NMRXSTGRSA-N. The full InChI is InChI=1S/C25H30N4O2.3H2/c1-16-9-10-18-20(13-16)27-23(19-7-5-6-8-21(19)30)28-24(18)29-12-11-17(15-29)26-22(31)14-25(2,3)4;;;/h5-10,13,17,30H,11-12,14-15H2,1-4H3,(H,26,31);3*1H/t17-;;;/m1.../s1.
What are the key properties of N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen?
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen has a molecular weight of 424.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3,3-dimethylbutanamide;molecular hydrogen is sourced from PubChem (CID 160958505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).