N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide

C26H24N4O4 — CID 164626018

IUPACN-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c3c2)cn1
InChIInChI=1S/C26H24N4O4/c1-2-3-4-25(31)29-24-10-7-19(13-27-24)18-6-8-21-20(12-18)26(32)30(15-28-21)14-17-5-9-22-23(11-17)34-16-33-22/h5-13,15H,2-4,14,16H2,1H3,(H,27,29,31)
InChIKeyYWIBMQPVJOXLSI-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.36
Rot. Bonds7

About N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide

N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide (PubChem CID 164626018) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide.

Molecular Properties

Compound NameN-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide
PubChem CID164626018
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c3c2)cn1
InChIInChI=1S/C26H24N4O4/c1-2-3-4-25(31)29-24-10-7-19(13-27-24)18-6-8-21-20(12-18)26(32)30(15-28-21)14-17-5-9-22-23(11-17)34-16-33-22/h5-13,15H,2-4,14,16H2,1H3,(H,27,29,31)
InChIKeyYWIBMQPVJOXLSI-UHFFFAOYSA-N
XLogP4.36
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
(3R)-3-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 9892886
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10206649
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-3-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11328682
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
4-(1,3-Benzodioxol-5-ylmethylamino)quinazoline-8-carboxamide
CID 66763618
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[3-(difluoromethyl)-4-methylphenyl]methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxamide
CID 122182190
3,4,5-Trimethoxy-N-[2-[(2-pyridinylamino)carbonyl]phenyl]benzamide
CID 990988
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
4-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-quinazoline-6-carboxylic acid amide
CID 9973407
2-(benzo[d][1,3]dioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)nicotinamide
CID 10138086

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide?
The IUPAC name of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide (CID 164626018) is N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide.
What is the SMILES notation for N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide?
The canonical SMILES for N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide is CCCCC(=O)Nc1ccc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c3c2)cn1.
What is the InChIKey of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide?
The InChIKey is YWIBMQPVJOXLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-2-3-4-25(31)29-24-10-7-19(13-27-24)18-6-8-21-20(12-18)26(32)30(15-28-21)14-17-5-9-22-23(11-17)34-16-33-22/h5-13,15H,2-4,14,16H2,1H3,(H,27,29,31).
What are the key properties of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide?
N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide has a molecular weight of 456.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]pentanamide is sourced from PubChem (CID 164626018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).