1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione

C70H78N6O10 — CID 139563006

IUPAC1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione
SMILESCOc1cc2c(cc1C(C)=O)c1cc(C(C)=O)c(OCCOc3cc4c(cc3C(C)=O)c3cc(C(=O)CCC(=O)c5ccc6c(c5)c5c7c(ccc5n6CCCN(C)C)C(=O)CC7)c(OC)cc3n4CCC3CCCN3C)cc1n2CCCN(C)C
InChIInChI=1S/C70H78N6O10/c1-41(77)48-33-51-52-34-49(42(2)78)68(39-61(52)75(28-13-25-72(6)7)59(51)37-66(48)83-9)85-30-31-86-69-40-62-53(35-50(69)43(3)79)54-36-56(67(84-10)38-60(54)76(62)29-23-45-14-11-26-73(45)8)65(82)22-21-63(80)44-15-18-57-55(32-44)70-47-17-20-64(81)46(47)16-19-58(70)74(57)27-12-24-71(4)5/h15-16,18-19,32-40,45H,11-14,17,20-31H2,1-10H3
InChIKeyGGVFUDOGIFEYJG-UHFFFAOYSA-N
MW1163.43 g/mol
LogP12.46
Rot. Bonds26

About 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione

1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione (PubChem CID 139563006) has the molecular formula C70H78N6O10 and a molecular weight of 1163.43 g/mol. Its IUPAC name is 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione
PubChem CID139563006
Molecular FormulaC70H78N6O10
Molecular Weight1163.43 g/mol
Exact Mass1162.58
IUPAC Name1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione
SMILESCOc1cc2c(cc1C(C)=O)c1cc(C(C)=O)c(OCCOc3cc4c(cc3C(C)=O)c3cc(C(=O)CCC(=O)c5ccc6c(c5)c5c7c(ccc5n6CCCN(C)C)C(=O)CC7)c(OC)cc3n4CCC3CCCN3C)cc1n2CCCN(C)C
InChIInChI=1S/C70H78N6O10/c1-41(77)48-33-51-52-34-49(42(2)78)68(39-61(52)75(28-13-25-72(6)7)59(51)37-66(48)83-9)85-30-31-86-69-40-62-53(35-50(69)43(3)79)54-36-56(67(84-10)38-60(54)76(62)29-23-45-14-11-26-73(45)8)65(82)22-21-63(80)44-15-18-57-55(32-44)70-47-17-20-64(81)46(47)16-19-58(70)74(57)27-12-24-71(4)5/h15-16,18-19,32-40,45H,11-14,17,20-31H2,1-10H3
InChIKeyGGVFUDOGIFEYJG-UHFFFAOYSA-N
XLogP12.46
TPSA163.85 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.43
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione?
The IUPAC name of 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione (CID 139563006) is 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione.
What is the SMILES notation for 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione?
The canonical SMILES for 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione is COc1cc2c(cc1C(C)=O)c1cc(C(C)=O)c(OCCOc3cc4c(cc3C(C)=O)c3cc(C(=O)CCC(=O)c5ccc6c(c5)c5c7c(ccc5n6CCCN(C)C)C(=O)CC7)c(OC)cc3n4CCC3CCCN3C)cc1n2CCCN(C)C.
What is the InChIKey of 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione?
The InChIKey is GGVFUDOGIFEYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78N6O10/c1-41(77)48-33-51-52-34-49(42(2)78)68(39-61(52)75(28-13-25-72(6)7)59(51)37-66(48)83-9)85-30-31-86-69-40-62-53(35-50(69)43(3)79)54-36-56(67(84-10)38-60(54)76(62)29-23-45-14-11-26-73(45)8)65(82)22-21-63(80)44-15-18-57-55(32-44)70-47-17-20-64(81)46(47)16-19-58(70)74(57)27-12-24-71(4)5/h15-16,18-19,32-40,45H,11-14,17,20-31H2,1-10H3.
What are the key properties of 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione?
1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione has a molecular weight of 1163.43 g/mol, XLogP of 12.46, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-7-[2-[3,6-diacetyl-9-[3-(dimethylamino)propyl]-7-methoxycarbazol-2-yl]oxyethoxy]-2-methoxy-9-[2-(1-methylpyrrolidin-2-yl)ethyl]carbazol-3-yl]-4-[6-[3-(dimethylamino)propyl]-3-oxo-1,2-dihydrocyclopenta[c]carbazol-9-yl]butane-1,4-dione is sourced from PubChem (CID 139563006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).