4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide

C28H30N6O3 — CID 66762542

IUPAC4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C28H30N6O3/c1-34(2)15-14-24(33-27-23-9-5-8-22(26(29)35)25(23)30-17-31-27)19-6-4-7-20(16-19)32-28(36)18-10-12-21(37-3)13-11-18/h4-13,16-17,24H,14-15H2,1-3H3,(H2,29,35)(H,32,36)(H,30,31,33)
InChIKeyWPDWJWPDAWEUDW-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.09
Rot. Bonds10

About 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide

4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (PubChem CID 66762542) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
PubChem CID66762542
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C28H30N6O3/c1-34(2)15-14-24(33-27-23-9-5-8-22(26(29)35)25(23)30-17-31-27)19-6-4-7-20(16-19)32-28(36)18-10-12-21(37-3)13-11-18/h4-13,16-17,24H,14-15H2,1-3H3,(H2,29,35)(H,32,36)(H,30,31,33)
InChIKeyWPDWJWPDAWEUDW-UHFFFAOYSA-N
XLogP4.09
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (CID 66762542) is 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The InChIKey is WPDWJWPDAWEUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-34(2)15-14-24(33-27-23-9-5-8-22(26(29)35)25(23)30-17-31-27)19-6-4-7-20(16-19)32-28(36)18-10-12-21(37-3)13-11-18/h4-13,16-17,24H,14-15H2,1-3H3,(H2,29,35)(H,32,36)(H,30,31,33).
What are the key properties of 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).