(7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one

C31H38N6O2 — CID 160606554

About (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (PubChem CID 160606554) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
• PubChem CID: 160606554
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
• SMILES: Cc1cc2cc3c(cc2cc1OCCCCCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O
• InChI: InChI=1S/C31H38N6O2/c1-23-18-24-19-27-28(34-22-26-8-6-12-37(26)30(27)38)20-25(24)21-29(23)39-17-5-3-2-4-11-35-13-15-36(16-14-35)31-32-9-7-10-33-31/h7,9-10,18-22,26H,2-6,8,11-17H2,1H3/t26-/m0/s1
• InChIKey: HYMQHTBMFPSOIO-SANMLTNESA-N
• XLogP: 5.02
• TPSA: 74.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.02
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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one (CID 160606554) is (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one is Cc1cc2cc3c(cc2cc1OCCCCCCN1CCN(c2ncccn2)CC1)N=C[C@@H]1CCCN1C3=O.

What is the InChIKey of (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one?

The InChIKey is HYMQHTBMFPSOIO-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N6O2/c1-23-18-24-19-27-28(34-22-26-8-6-12-37(26)30(27)38)20-25(24)21-29(23)39-17-5-3-2-4-11-35-13-15-36(16-14-35)31-32-9-7-10-33-31/h7,9-10,18-22,26H,2-6,8,11-17H2,1H3/t26-/m0/s1.

What are the key properties of (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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 526.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-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 160606554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).