11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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

C66H83N5O7 — CID 163172029

About 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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 163172029) has the molecular formula C66H83N5O7 and a molecular weight of 1058.42 g/mol. Its IUPAC name is 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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: 163172029
• Molecular Formula: C66H83N5O7
• Molecular Weight: 1058.42 g/mol
• Exact Mass: 1057.63
• IUPAC Name: 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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: CCNCC1C2c3[nH]ccc3C3CC(=O)CC4NCC(C5CCC6C(CCC7(C#CC(CC(O)C(O)C(CCC(C)C)C(C8=CCNC(N)=C8)c8ccc9ccccc9c8)c8cc(O)c(OC)cc8CCC7=O)C6O)C51)C2C43
• InChI: InChI=1S/C66H83N5O7/c1-5-68-33-51-59-43(50-34-71-52-31-42(72)30-49-45-21-25-70-63(45)62(51)61(50)60(49)52)15-16-46-44(59)19-23-66(65(46)77)22-18-39(48-32-53(73)55(78-4)28-38(48)13-17-56(66)75)27-54(74)64(76)47(14-10-35(2)3)58(41-20-24-69-57(67)29-41)40-12-11-36-8-6-7-9-37(36)26-40/h6-9,11-12,20-21,25-26,28-29,32,35,39,43-44,46-47,49-52,54,58-62,64-65,68-71,73-74,76-77H,5,10,13-17,19,23-24,27,30-31,33-34,67H2,1-4H3
• InChIKey: VTBCEVNZNGMHFW-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 202.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.42
LogP ≤ 5	8.47
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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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 163172029) is 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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 CCNCC1C2c3[nH]ccc3C3CC(=O)CC4NCC(C5CCC6C(CCC7(C#CC(CC(O)C(O)C(CCC(C)C)C(C8=CCNC(N)=C8)c8ccc9ccccc9c8)c8cc(O)c(OC)cc8CCC7=O)C6O)C51)C2C43.

What is the InChIKey of 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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 VTBCEVNZNGMHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H83N5O7/c1-5-68-33-51-59-43(50-34-71-52-31-42(72)30-49-45-21-25-70-63(45)62(51)61(50)60(49)52)15-16-46-44(59)19-23-66(65(46)77)22-18-39(48-32-53(73)55(78-4)28-38(48)13-17-56(66)75)27-54(74)64(76)47(14-10-35(2)3)58(41-20-24-69-57(67)29-41)40-12-11-36-8-6-7-9-37(36)26-40/h6-9,11-12,20-21,25-26,28-29,32,35,39,43-44,46-47,49-52,54,58-62,64-65,68-71,73-74,76-77H,5,10,13-17,19,23-24,27,30-31,33-34,67H2,1-4H3.

What are the key properties of 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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 1058.42 g/mol, XLogP of 8.47, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-[4-[(6-amino-1,2-dihydropyridin-4-yl)-naphthalen-2-ylmethyl]-2,3-dihydroxy-7-methyloctyl]-2-(ethylaminomethyl)-2',8-dihydroxy-3'-methoxyspiro[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 163172029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).