4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide

C45H50N8O2 — CID 66714371

IUPAC4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide
SMILESCCc1nc(C[C@H](CN2CCC2)c2ccccc2)c2cccc(C(N)=O)c2n1.Cc1nc(C[C@H](CN2CCC2)c2ccccc2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C23H26N4O.C22H24N4O/c1-2-21-25-20(18-10-6-11-19(23(24)28)22(18)26-21)14-17(15-27-12-7-13-27)16-8-4-3-5-9-16;1-15-24-20(18-9-5-10-19(22(23)27)21(18)25-15)13-17(14-26-11-6-12-26)16-7-3-2-4-8-16/h3-6,8-11,17H,2,7,12-15H2,1H3,(H2,24,28);2-5,7-10,17H,6,11-14H2,1H3,(H2,23,27)/t2*17-/m11/s1
InChIKeyXYHVGZCHPBGLOG-NDMDWDKOSA-N
MW734.95 g/mol
LogP6.39
Rot. Bonds13

About 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide

4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide (PubChem CID 66714371) has the molecular formula C45H50N8O2 and a molecular weight of 734.95 g/mol. Its IUPAC name is 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide
PubChem CID66714371
Molecular FormulaC45H50N8O2
Molecular Weight734.95 g/mol
Exact Mass734.41
IUPAC Name4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide
SMILESCCc1nc(C[C@H](CN2CCC2)c2ccccc2)c2cccc(C(N)=O)c2n1.Cc1nc(C[C@H](CN2CCC2)c2ccccc2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C23H26N4O.C22H24N4O/c1-2-21-25-20(18-10-6-11-19(23(24)28)22(18)26-21)14-17(15-27-12-7-13-27)16-8-4-3-5-9-16;1-15-24-20(18-9-5-10-19(22(23)27)21(18)25-15)13-17(14-26-11-6-12-26)16-7-3-2-4-8-16/h3-6,8-11,17H,2,7,12-15H2,1H3,(H2,24,28);2-5,7-10,17H,6,11-14H2,1H3,(H2,23,27)/t2*17-/m11/s1
InChIKeyXYHVGZCHPBGLOG-NDMDWDKOSA-N
XLogP6.39
TPSA144.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide?
The IUPAC name of 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide (CID 66714371) is 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide?
The canonical SMILES for 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide is CCc1nc(C[C@H](CN2CCC2)c2ccccc2)c2cccc(C(N)=O)c2n1.Cc1nc(C[C@H](CN2CCC2)c2ccccc2)c2cccc(C(N)=O)c2n1.
What is the InChIKey of 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide?
The InChIKey is XYHVGZCHPBGLOG-NDMDWDKOSA-N. The full InChI is InChI=1S/C23H26N4O.C22H24N4O/c1-2-21-25-20(18-10-6-11-19(23(24)28)22(18)26-21)14-17(15-27-12-7-13-27)16-8-4-3-5-9-16;1-15-24-20(18-9-5-10-19(22(23)27)21(18)25-15)13-17(14-26-11-6-12-26)16-7-3-2-4-8-16/h3-6,8-11,17H,2,7,12-15H2,1H3,(H2,24,28);2-5,7-10,17H,6,11-14H2,1H3,(H2,23,27)/t2*17-/m11/s1.
What are the key properties of 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide?
4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide has a molecular weight of 734.95 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-ethylquinazoline-8-carboxamide;4-[(2S)-3-(azetidin-1-yl)-2-phenylpropyl]-2-methylquinazoline-8-carboxamide is sourced from PubChem (CID 66714371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).