11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione

C65H79N5O7 — CID 163124691

About 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione

11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione (PubChem CID 163124691) has the molecular formula C65H79N5O7 and a molecular weight of 1042.37 g/mol. Its IUPAC name is 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione.

Molecular Properties

• Compound Name: 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione
• PubChem CID: 163124691
• Molecular Formula: C65H79N5O7
• Molecular Weight: 1042.37 g/mol
• Exact Mass: 1041.60
• IUPAC Name: 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione
• SMILES: COc1cc2c(cc1O)C(CC(O)C(O)CC(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC1(CCC3C(CCC4C5CNC6CC(=O)CC7c8cc[nH]c8C(C(CNC8(C)CCCC8)C43)C5C67)C1O)C(=O)CC2
• InChI: InChI=1S/C65H79N5O7/c1-64(19-5-6-20-64)70-34-50-58-42(49-33-69-51-30-41(71)29-48-44-18-24-68-62(44)61(50)60(49)59(48)51)12-13-45-43(58)16-22-65(63(45)76)21-15-39(47-32-54(74)55(77-2)27-38(47)11-14-56(65)75)26-52(72)53(73)31-46(40-17-23-67-57(66)28-40)37-10-9-35-7-3-4-8-36(35)25-37/h3-4,7-10,17-18,24-25,27-28,32,39,42-43,45-46,48-53,58-61,63,67-70,72-74,76H,5-6,11-14,16,19-20,22-23,26,29-31,33-34,66H2,1-2H3
• InChIKey: CVFYUFHLKRVLHL-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 202.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1042.37
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione?

The IUPAC name of 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione (CID 163124691) is 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione.

What is the SMILES notation for 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione?

The canonical SMILES for 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione is COc1cc2c(cc1O)C(CC(O)C(O)CC(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC1(CCC3C(CCC4C5CNC6CC(=O)CC7c8cc[nH]c8C(C(CNC8(C)CCCC8)C43)C5C67)C1O)C(=O)CC2.

What is the InChIKey of 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione?

The InChIKey is CVFYUFHLKRVLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79N5O7/c1-64(19-5-6-20-64)70-34-50-58-42(49-33-69-51-30-41(71)29-48-44-18-24-68-62(44)61(50)60(49)59(48)51)12-13-45-43(58)16-22-65(63(45)76)21-15-39(47-32-54(74)55(77-2)27-38(47)11-14-56(65)75)26-52(72)53(73)31-46(40-17-23-67-57(66)28-40)37-10-9-35-7-3-4-8-36(35)25-37/h3-4,7-10,17-18,24-25,27-28,32,39,42-43,45-46,48-53,58-61,63,67-70,72-74,76H,5-6,11-14,16,19-20,22-23,26,29-31,33-34,66H2,1-2H3.

What are the key properties of 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione?

11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione has a molecular weight of 1042.37 g/mol, XLogP of 8.12, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-[5-(6-amino-1,2-dihydropyridin-4-yl)-2,3-dihydroxy-5-naphthalen-2-ylpentyl]-2',8-dihydroxy-3'-methoxy-2-[[(1-methylcyclopentyl)amino]methyl]spiro[15,24-diazaheptacyclo[14.9.2.03,12.04,9.013,26.020,27.021,25]heptacosa-21(25),22-diene-7,8'-9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene]-7',18-dione is sourced from PubChem (CID 163124691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).