6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione

C27H22Cl2N4O3 — CID 123592349

About 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione

6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione (PubChem CID 123592349) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione.

Molecular Properties

• Compound Name: 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione
• PubChem CID: 123592349
• Molecular Formula: C27H22Cl2N4O3
• Molecular Weight: 521.40 g/mol
• Exact Mass: 520.11
• IUPAC Name: 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione
• SMILES: COc1ccccc1-n1nc2c(c1C(C)C)C1c3ccc(Cl)cc3-c3c(cn(C)c(=O)c3Cl)N1C2=O
• InChI: InChI=1S/C27H22Cl2N4O3/c1-13(2)24-21-23(30-33(24)17-7-5-6-8-19(17)36-4)27(35)32-18-12-31(3)26(34)22(29)20(18)16-11-14(28)9-10-15(16)25(21)32/h5-13,25H,1-4H3
• InChIKey: VAUNORWSBPYQEZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione?

The IUPAC name of 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione (CID 123592349) is 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione.

What is the SMILES notation for 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione?

The canonical SMILES for 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione is COc1ccccc1-n1nc2c(c1C(C)C)C1c3ccc(Cl)cc3-c3c(cn(C)c(=O)c3Cl)N1C2=O.

What is the InChIKey of 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione?

The InChIKey is VAUNORWSBPYQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-13(2)24-21-23(30-33(24)17-7-5-6-8-19(17)36-4)27(35)32-18-12-31(3)26(34)22(29)20(18)16-11-14(28)9-10-15(16)25(21)32/h5-13,25H,1-4H3.

What are the key properties of 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione?

6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione has a molecular weight of 521.40 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione is sourced from PubChem (CID 123592349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).