(6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C27H32Cl2N6O2 — CID 167220975

About (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220975) has the molecular formula C27H32Cl2N6O2 and a molecular weight of 543.50 g/mol. Its IUPAC name is (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220975
• Molecular Formula: C27H32Cl2N6O2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.20
• IUPAC Name: (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: C[C@@H]1Cc2nn3c(c2CN1Cc1cc(Cl)c(Cl)cn1)C(=O)N([C@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C
• InChI: InChI=1S/C27H32Cl2N6O2/c1-15-8-23-20(14-33(15)13-19-9-21(28)22(29)11-30-19)25-26(36)34(12-16(2)35(25)32-23)17(3)18-6-7-24(31-10-18)27(4,5)37/h6-7,9-11,15-17,37H,8,12-14H2,1-5H3/t15-,16-,17-/m1/s1
• InChIKey: WZDDHSSLJBXOLK-BRWVUGGUSA-N
• XLogP: 4.93
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220975) is (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1Cc1cc(Cl)c(Cl)cn1)C(=O)N([C@H](C)c1ccc(C(C)(C)O)nc1)C[C@H]3C.

What is the InChIKey of (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is WZDDHSSLJBXOLK-BRWVUGGUSA-N. The full InChI is InChI=1S/C27H32Cl2N6O2/c1-15-8-23-20(14-33(15)13-19-9-21(28)22(29)11-30-19)25-26(36)34(12-16(2)35(25)32-23)17(3)18-6-7-24(31-10-18)27(4,5)37/h6-7,9-11,15-17,37H,8,12-14H2,1-5H3/t15-,16-,17-/m1/s1.

What are the key properties of (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 543.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-[(4,5-dichloro-2-pyridinyl)methyl]-4-[(1R)-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-6,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).