1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

C30H34N6O2 — CID 110065953

About 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 110065953) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
• PubChem CID: 110065953
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cnc(C4CC4)nc3)Cc3ccccc31)N2Cc1ccncc1
• InChI: InChI=1S/C30H34N6O2/c1-21(37)35-15-12-26-8-9-27(36(26)18-22-10-13-31-14-11-22)20-34(19-24-4-2-3-5-28(24)35)30(38)25-16-32-29(33-17-25)23-6-7-23/h2-5,10-11,13-14,16-17,23,26-27H,6-9,12,15,18-20H2,1H3/t26-,27+/m1/s1
• InChIKey: AIEZWBBXUFCISC-SXOMAYOGSA-N
• XLogP: 4.18
• TPSA: 82.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The IUPAC name of 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (CID 110065953) is 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

What is the SMILES notation for 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The canonical SMILES for 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cnc(C4CC4)nc3)Cc3ccccc31)N2Cc1ccncc1.

What is the InChIKey of 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The InChIKey is AIEZWBBXUFCISC-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-21(37)35-15-12-26-8-9-27(36(26)18-22-10-13-31-14-11-22)20-34(19-24-4-2-3-5-28(24)35)30(38)25-16-32-29(33-17-25)23-6-7-23/h2-5,10-11,13-14,16-17,23,26-27H,6-9,12,15,18-20H2,1H3/t26-,27+/m1/s1.

What are the key properties of 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 510.64 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 110065953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).