N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide

C36H32N6O5 — CID 163272271

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc7c(c6)OCCO7)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C36H32N6O5/c1-21-7-11-26-25(13-14-37-35(26)41-23-9-12-29-31(17-23)47-16-15-46-29)32(21)42-36(43)28-6-4-5-27-33(28)39-20-40-34(27)38-19-22-8-10-24(44-2)18-30(22)45-3/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyZYPYCQRAGUSZBZ-UHFFFAOYSA-N
MW628.69 g/mol
LogP6.88
Rot. Bonds9

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (PubChem CID 163272271) has the molecular formula C36H32N6O5 and a molecular weight of 628.69 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
PubChem CID163272271
Molecular FormulaC36H32N6O5
Molecular Weight628.69 g/mol
Exact Mass628.24
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc7c(c6)OCCO7)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C36H32N6O5/c1-21-7-11-26-25(13-14-37-35(26)41-23-9-12-29-31(17-23)47-16-15-46-29)32(21)42-36(43)28-6-4-5-27-33(28)39-20-40-34(27)38-19-22-8-10-24(44-2)18-30(22)45-3/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyZYPYCQRAGUSZBZ-UHFFFAOYSA-N
XLogP6.88
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (CID 163272271) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc7c(c6)OCCO7)nccc45)cccc23)c(OC)c1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The InChIKey is ZYPYCQRAGUSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O5/c1-21-7-11-26-25(13-14-37-35(26)41-23-9-12-29-31(17-23)47-16-15-46-29)32(21)42-36(43)28-6-4-5-27-33(28)39-20-40-34(27)38-19-22-8-10-24(44-2)18-30(22)45-3/h4-14,17-18,20H,15-16,19H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide has a molecular weight of 628.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 163272271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).