16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one

C64H79N5O6 — CID 163128007

About 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one

16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one (PubChem CID 163128007) has the molecular formula C64H79N5O6 and a molecular weight of 1014.36 g/mol. Its IUPAC name is 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one.

Molecular Properties

• Compound Name: 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one
• PubChem CID: 163128007
• Molecular Formula: C64H79N5O6
• Molecular Weight: 1014.36 g/mol
• Exact Mass: 1013.60
• IUPAC Name: 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one
• SMILES: CCNCC1C(C2CCC3(C#CC(CCC(O)CC(C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)C(O)C2)CC2C3C1c1[nH]ccc1C1CC(=O)CC(NC24CCCCC4)C13
• InChI: InChI=1S/C64H79N5O6/c1-3-66-36-51-49(34-52-61-59-50(46-20-26-68-62(46)60(51)61)32-45(71)33-53(59)69-64(52)21-7-4-8-22-64)42-18-24-63(57(74)29-42)23-17-38(48-35-54(72)55(75-2)28-41(48)14-16-56(63)73)13-15-44(70)31-47(43-19-25-67-58(65)30-43)40-12-11-37-9-5-6-10-39(37)27-40/h5-6,9-12,19-20,26-28,30,35,38,42,44,47,49-53,57,59-61,66-70,72,74H,3-4,7-8,13-16,18,21-22,24-25,29,31-34,36,65H2,1-2H3
• InChIKey: FATOJCZNPVXCGW-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 181.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.36
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one?

The IUPAC name of 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one (CID 163128007) is 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one.

What is the SMILES notation for 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one?

The canonical SMILES for 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one is CCNCC1C(C2CCC3(C#CC(CCC(O)CC(C4=CCNC(N)=C4)c4ccc5ccccc5c4)c4cc(O)c(OC)cc4CCC3=O)C(O)C2)CC2C3C1c1[nH]ccc1C1CC(=O)CC(NC24CCCCC4)C13.

What is the InChIKey of 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one?

The InChIKey is FATOJCZNPVXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H79N5O6/c1-3-66-36-51-49(34-52-61-59-50(46-20-26-68-62(46)60(51)61)32-45(71)33-53(59)69-64(52)21-7-4-8-22-64)42-18-24-63(57(74)29-42)23-17-38(48-35-54(72)55(75-2)28-41(48)14-16-56(63)73)13-15-44(70)31-47(43-19-25-67-58(65)30-43)40-12-11-37-9-5-6-10-39(37)27-40/h5-6,9-12,19-20,26-28,30,35,38,42,44,47,49-53,57,59-61,66-70,72,74H,3-4,7-8,13-16,18,21-22,24-25,29,31-34,36,65H2,1-2H3.

What are the key properties of 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one?

16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one has a molecular weight of 1014.36 g/mol, XLogP of 9.29, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]-17-(ethylaminomethyl)spiro[3,12-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-2(6),4-diene-13,1'-cyclohexane]-9-one is sourced from PubChem (CID 163128007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).