7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C24H22ClN3O3 — CID 171902883

IUPAC7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1cccc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1Cl
InChIInChI=1S/C24H22ClN3O3/c1-31-21-8-4-7-17(22(21)25)14-9-10-18-19(11-14)27-24(30)28(23(18)29)20-13-26-12-15-5-2-3-6-16(15)20/h2-8,12-14,18-19H,9-11H2,1H3,(H,27,30)
InChIKeyVWZIQPONAULSBH-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.91
Rot. Bonds3

About 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902883) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902883
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1cccc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1Cl
InChIInChI=1S/C24H22ClN3O3/c1-31-21-8-4-7-17(22(21)25)14-9-10-18-19(11-14)27-24(30)28(23(18)29)20-13-26-12-15-5-2-3-6-16(15)20/h2-8,12-14,18-19H,9-11H2,1H3,(H,27,30)
InChIKeyVWZIQPONAULSBH-UHFFFAOYSA-N
XLogP4.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902883) is 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1cccc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c1Cl.
What is the InChIKey of 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is VWZIQPONAULSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-31-21-8-4-7-17(22(21)25)14-9-10-18-19(11-14)27-24(30)28(23(18)29)20-13-26-12-15-5-2-3-6-16(15)20/h2-8,12-14,18-19H,9-11H2,1H3,(H,27,30).
What are the key properties of 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 435.91 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).