13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C28H27ClN8O5 — CID 167039047

About 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 167039047) has the molecular formula C28H27ClN8O5 and a molecular weight of 591.03 g/mol. Its IUPAC name is 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• PubChem CID: 167039047
• Molecular Formula: C28H27ClN8O5
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.18
• IUPAC Name: 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cc(ccn2)-c2c(cnn2C(O)(O)O)NC1=O
• InChI: InChI=1S/C28H27ClN8O5/c1-15-4-3-5-23(21-9-16(6-7-30-21)26-22(34-27(15)39)13-33-37(26)28(40,41)42)36-14-31-20(11-24(36)38)19-10-18(29)8-17-12-32-35(2)25(17)19/h6-15,23,40-42H,3-5H2,1-2H3,(H,34,39)
• InChIKey: BMSDRYPHVMGRKO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 173.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The IUPAC name of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 167039047) is 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

What is the SMILES notation for 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The canonical SMILES for 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cc(ccn2)-c2c(cnn2C(O)(O)O)NC1=O.

What is the InChIKey of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

The InChIKey is BMSDRYPHVMGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O5/c1-15-4-3-5-23(21-9-16(6-7-30-21)26-22(34-27(15)39)13-33-37(26)28(40,41)42)36-14-31-20(11-24(36)38)19-10-18(29)8-17-12-32-35(2)25(17)19/h6-15,23,40-42H,3-5H2,1-2H3,(H,34,39).

What are the key properties of 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?

13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 591.03 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 167039047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).