7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C30H31ClN4O4 — CID 171902998

About 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902998) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
• PubChem CID: 171902998
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• IUPAC Name: 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
• SMILES: COc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CC7(CCOC7)C6)cc45)C(=O)NC3C2)c1
• InChI: InChI=1S/C30H31ClN4O4/c1-38-21-5-7-25(31)23(12-21)18-3-6-22-26(10-18)33-29(37)35(28(22)36)27-14-32-13-19-2-4-20(11-24(19)27)34-15-30(16-34)8-9-39-17-30/h2,4-5,7,11-14,18,22,26H,3,6,8-10,15-17H2,1H3,(H,33,37)
• InChIKey: HENMSQZIIHQSHF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

The IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902998) is 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

What is the SMILES notation for 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

The canonical SMILES for 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CC7(CCOC7)C6)cc45)C(=O)NC3C2)c1.

What is the InChIKey of 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

The InChIKey is HENMSQZIIHQSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-38-21-5-7-25(31)23(12-21)18-3-6-22-26(10-18)33-29(37)35(28(22)36)27-14-32-13-19-2-4-20(11-24(19)27)34-15-30(16-34)8-9-39-17-30/h2,4-5,7,11-14,18,22,26H,3,6,8-10,15-17H2,1H3,(H,33,37).

What are the key properties of 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 547.06 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).