1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione

C65H76N6O6 — CID 143973334

IUPAC1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione
SMILESCCCNCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)CCC(O)c3ccc4c(c3)c3cc(C(=O)CCC(=O)c5ccc6c(c5)c5c(n6CCCNCC)=CCC(C(C)=O)C=5)ccc3n4CCCNC(C)C)ccc21
InChIInChI=1S/C65H76N6O6/c1-7-28-67-30-10-33-70-57-19-13-45(43(6)73)36-51(57)53-38-47(15-21-59(53)70)63(75)25-27-65(77)49-17-23-61-55(40-49)54-39-48(16-22-60(54)71(61)34-11-31-68-41(3)4)64(76)26-24-62(74)46-14-20-58-52(37-46)50-35-44(42(5)72)12-18-56(50)69(58)32-9-29-66-8-2/h13-23,35-41,44,65-68,77H,7-12,24-34H2,1-6H3
InChIKeyVXBDFVQGEHJPRQ-UHFFFAOYSA-N
MW1037.36 g/mol
LogP10.55
Rot. Bonds28

About 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione

1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione (PubChem CID 143973334) has the molecular formula C65H76N6O6 and a molecular weight of 1037.36 g/mol. Its IUPAC name is 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione
PubChem CID143973334
Molecular FormulaC65H76N6O6
Molecular Weight1037.36 g/mol
Exact Mass1036.58
IUPAC Name1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione
SMILESCCCNCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)CCC(O)c3ccc4c(c3)c3cc(C(=O)CCC(=O)c5ccc6c(c5)c5c(n6CCCNCC)=CCC(C(C)=O)C=5)ccc3n4CCCNC(C)C)ccc21
InChIInChI=1S/C65H76N6O6/c1-7-28-67-30-10-33-70-57-19-13-45(43(6)73)36-51(57)53-38-47(15-21-59(53)70)63(75)25-27-65(77)49-17-23-61-55(40-49)54-39-48(16-22-60(54)71(61)34-11-31-68-41(3)4)64(76)26-24-62(74)46-14-20-58-52(37-46)50-35-44(42(5)72)12-18-56(50)69(58)32-9-29-66-8-2/h13-23,35-41,44,65-68,77H,7-12,24-34H2,1-6H3
InChIKeyVXBDFVQGEHJPRQ-UHFFFAOYSA-N
XLogP10.55
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.36
LogP ≤ 510.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione with MolForge

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Related Compounds

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4-Carbazol-9-ylbenzoic acid
CID 168340235
(Z)-1-[6-[3,5-bis[6-[(Z)-3-difluoroboranyloxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-dodecylcarbazol-3-yl]phenyl]-9-dodecylcarbazol-3-yl]-3-difluoroboranyloxy-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 101876572
1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 19710722
1,4-Bis(9-butyl-9H-carbazol-3-YL)-2,3-dihydroxybutane-1,4-dione
CID 19982347
6-(6-Carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
CID 20588959
1,4-Bis(9-butylcarbazol-3-yl)-1,4-dihydroxybutane-2,3-dione
CID 53999651
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CID 54321361
2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59685476
1-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(ethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 67624411

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione?
The IUPAC name of 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione (CID 143973334) is 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione.
What is the SMILES notation for 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione?
The canonical SMILES for 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione is CCCNCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)CCC(O)c3ccc4c(c3)c3cc(C(=O)CCC(=O)c5ccc6c(c5)c5c(n6CCCNCC)=CCC(C(C)=O)C=5)ccc3n4CCCNC(C)C)ccc21.
What is the InChIKey of 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione?
The InChIKey is VXBDFVQGEHJPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76N6O6/c1-7-28-67-30-10-33-70-57-19-13-45(43(6)73)36-51(57)53-38-47(15-21-59(53)70)63(75)25-27-65(77)49-17-23-61-55(40-49)54-39-48(16-22-60(54)71(61)34-11-31-68-41(3)4)64(76)26-24-62(74)46-14-20-58-52(37-46)50-35-44(42(5)72)12-18-56(50)69(58)32-9-29-66-8-2/h13-23,35-41,44,65-68,77H,7-12,24-34H2,1-6H3.
What are the key properties of 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione?
1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione has a molecular weight of 1037.36 g/mol, XLogP of 10.55, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione is sourced from PubChem (CID 143973334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).