(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

C33H42N6O2 — CID 160606556

About (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (PubChem CID 160606556) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.

Molecular Properties

• Compound Name: (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
• PubChem CID: 160606556
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
• SMILES: Cc1cc2cc3c(cc2cc1OCCCCCCCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O
• InChI: InChI=1S/C33H42N6O2/c1-25-20-26-21-29-30(36-24-28-10-8-14-39(28)32(29)40)22-27(26)23-31(25)41-19-7-5-3-2-4-6-13-37-15-17-38(18-16-37)33-34-11-9-12-35-33/h9,11-12,20-24,28H,2-8,10,13-19H2,1H3/t28-/m0/s1
• InChIKey: ZTWKHEQOSKMYEK-NDEPHWFRSA-N
• XLogP: 5.80
• TPSA: 74.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?

The IUPAC name of (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (CID 160606556) is (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one.

What is the SMILES notation for (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?

The canonical SMILES for (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is Cc1cc2cc3c(cc2cc1OCCCCCCCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.

What is the InChIKey of (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?

The InChIKey is ZTWKHEQOSKMYEK-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-25-20-26-21-29-30(36-24-28-10-8-14-39(28)32(29)40)22-27(26)23-31(25)41-19-7-5-3-2-4-6-13-37-15-17-38(18-16-37)33-34-11-9-12-35-33/h9,11-12,20-24,28H,2-8,10,13-19H2,1H3/t28-/m0/s1.

What are the key properties of (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?

(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one has a molecular weight of 554.74 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is sourced from PubChem (CID 160606556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).