N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide

C28H29N3O5 — CID 26435311

IUPACN-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)Cc2ccccc2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-30-23-12-10-20(15-22(23)27(33)31(2)28(30)34)26(32)29-17-21(14-18-8-6-5-7-9-18)19-11-13-24(35-3)25(16-19)36-4/h5-13,15-16,21H,14,17H2,1-4H3,(H,29,32)/t21-/m1/s1
InChIKeyBMYFJQPANCJHPK-OAQYLSRUSA-N
MW487.56 g/mol
LogP3.01
Rot. Bonds8

About N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide

N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide (PubChem CID 26435311) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide
PubChem CID26435311
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC NameN-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)Cc2ccccc2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-30-23-12-10-20(15-22(23)27(33)31(2)28(30)34)26(32)29-17-21(14-18-8-6-5-7-9-18)19-11-13-24(35-3)25(16-19)36-4/h5-13,15-16,21H,14,17H2,1-4H3,(H,29,32)/t21-/m1/s1
InChIKeyBMYFJQPANCJHPK-OAQYLSRUSA-N
XLogP3.01
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide (CID 26435311) is N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide is COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)Cc2ccccc2)cc1OC.
What is the InChIKey of N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide?
The InChIKey is BMYFJQPANCJHPK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-30-23-12-10-20(15-22(23)27(33)31(2)28(30)34)26(32)29-17-21(14-18-8-6-5-7-9-18)19-11-13-24(35-3)25(16-19)36-4/h5-13,15-16,21H,14,17H2,1-4H3,(H,29,32)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide?
N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dimethoxyphenyl)-3-phenylpropyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-carboxamide is sourced from PubChem (CID 26435311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).