7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one

C45H48N6O2 — CID 123870273

About 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one

7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one (PubChem CID 123870273) has the molecular formula C45H48N6O2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one.

Molecular Properties

• Compound Name: 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one
• PubChem CID: 123870273
• Molecular Formula: C45H48N6O2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.38
• IUPAC Name: 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one
• SMILES: Cc1ccc2c(c1)c1c3n2CC(C)(c2ccc(C)nc2)OC(C)C3CN(Cc2cc(CC3C(=O)Cn4c5c(c6ccccc64)CN(C)CC53)ccn2)C1
• InChI: InChI=1S/C45H48N6O2/c1-27-10-13-41-34(16-27)39-24-49(23-36-29(3)53-45(4,26-51(41)43(36)39)31-12-11-28(2)47-19-31)20-32-17-30(14-15-46-32)18-35-38-22-48(5)21-37-33-8-6-7-9-40(33)50(44(37)38)25-42(35)52/h6-17,19,29,35-36,38H,18,20-26H2,1-5H3
• InChIKey: ZGIGBIHABLKVAH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 68.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one?

The IUPAC name of 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one (CID 123870273) is 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one.

What is the SMILES notation for 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one?

The canonical SMILES for 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one is Cc1ccc2c(c1)c1c3n2CC(C)(c2ccc(C)nc2)OC(C)C3CN(Cc2cc(CC3C(=O)Cn4c5c(c6ccccc64)CN(C)CC53)ccn2)C1.

What is the InChIKey of 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one?

The InChIKey is ZGIGBIHABLKVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O2/c1-27-10-13-41-34(16-27)39-24-49(23-36-29(3)53-45(4,26-51(41)43(36)39)31-12-11-28(2)47-19-31)20-32-17-30(14-15-46-32)18-35-38-22-48(5)21-37-33-8-6-7-9-40(33)50(44(37)38)25-42(35)52/h6-17,19,29,35-36,38H,18,20-26H2,1-5H3.

What are the key properties of 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one?

7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one has a molecular weight of 704.92 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-[[2-[[6,8,14-trimethyl-8-(6-methyl-3-pyridinyl)-7-oxa-3,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-3-yl]methyl]-4-pyridinyl]methyl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one is sourced from PubChem (CID 123870273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).