(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one

C37H46N6O3 — CID 167686699

About (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one

(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one (PubChem CID 167686699) has the molecular formula C37H46N6O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one.

Molecular Properties

• Compound Name: (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one
• PubChem CID: 167686699
• Molecular Formula: C37H46N6O3
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.36
• IUPAC Name: (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCCC[C@@H](C(=O)Cc1nc(C)ccc1C)N(C)C(=O)C2
• InChI: InChI=1S/C37H46N6O3/c1-24-16-17-25(2)40-32(24)20-34(45)33-15-13-11-9-7-6-8-10-12-14-28-18-29(30-21-38-27(4)39-22-30)19-31-36(26(3)44)41-43(37(28)31)23-35(46)42(33)5/h16-19,21-22,33H,6-15,20,23H2,1-5H3/t33-/m0/s1
• InChIKey: IJVZVKPUTILRPY-XIFFEERXSA-N
• XLogP: 6.72
• TPSA: 110.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one?

The IUPAC name of (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one (CID 167686699) is (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one.

What is the SMILES notation for (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one?

The canonical SMILES for (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCCC[C@@H](C(=O)Cc1nc(C)ccc1C)N(C)C(=O)C2.

What is the InChIKey of (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one?

The InChIKey is IJVZVKPUTILRPY-XIFFEERXSA-N. The full InChI is InChI=1S/C37H46N6O3/c1-24-16-17-25(2)40-32(24)20-34(45)33-15-13-11-9-7-6-8-10-12-14-28-18-29(30-21-38-27(4)39-22-30)19-31-36(26(3)44)41-43(37(28)31)23-35(46)42(33)5/h16-19,21-22,33H,6-15,20,23H2,1-5H3/t33-/m0/s1.

What are the key properties of (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one?

(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one has a molecular weight of 622.81 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one is sourced from PubChem (CID 167686699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).