(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C30H21Cl3N6O2 — CID 167583309

About (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167583309) has the molecular formula C30H21Cl3N6O2 and a molecular weight of 603.90 g/mol. Its IUPAC name is (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

• Compound Name: (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• PubChem CID: 167583309
• Molecular Formula: C30H21Cl3N6O2
• Molecular Weight: 603.90 g/mol
• Exact Mass: 602.08
• IUPAC Name: (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
• SMILES: O=C1CCc2c(ccc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2Cl)C1
• InChI: InChI=1S/C30H21Cl3N6O2/c31-16-2-6-25(38-13-26(32)36-37-38)22(9-16)23-11-27(41)39-29(20-10-21(20)30(39)35-23)24-8-15(12-34-24)19-4-1-14-7-17(40)3-5-18(14)28(19)33/h1-2,4,6,9,11-13,20-21,29H,3,5,7-8,10H2/t20-,21+,29-/m0/s1
• InChIKey: HLVWOGRNNMVFSG-FONBTEPMSA-N
• XLogP: 6.05
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.90
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The IUPAC name of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167583309) is (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

What is the SMILES notation for (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The canonical SMILES for (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is O=C1CCc2c(ccc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)c2Cl)C1.

What is the InChIKey of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

The InChIKey is HLVWOGRNNMVFSG-FONBTEPMSA-N. The full InChI is InChI=1S/C30H21Cl3N6O2/c31-16-2-6-25(38-13-26(32)36-37-38)22(9-16)23-11-27(41)39-29(20-10-21(20)30(39)35-23)24-8-15(12-34-24)19-4-1-14-7-17(40)3-5-18(14)28(19)33/h1-2,4,6,9,11-13,20-21,29H,3,5,7-8,10H2/t20-,21+,29-/m0/s1.

What are the key properties of (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?

(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 603.90 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-[4-(1-chloro-6-oxo-7,8-dihydro-5H-naphthalen-2-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167583309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).