1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone

C40H46N4O2 — CID 24853960

IUPAC1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone
SMILESCC(=O)C1=C2/C(C(C)=O)=C\CCCCN2[C@H]2C3=C[C@H](c4nccc5c4[nH]c4ccccc45)[C@@H]4CCN(CCCC/C=C\CC3)C[C@]124
InChIInChI=1S/C40H46N4O2/c1-26(45)29-15-9-7-13-22-44-38(29)35(27(2)46)40-25-43-21-12-6-4-3-5-8-14-28(39(40)44)24-32(33(40)19-23-43)36-37-31(18-20-41-36)30-16-10-11-17-34(30)42-37/h3,5,10-11,15-18,20,24,32-33,39,42H,4,6-9,12-14,19,21-23,25H2,1-2H3/b5-3-,29-15-/t32-,33-,39-,40-/m0/s1
InChIKeyXKCDHEHLNMTEHH-DGWQLLSCSA-N
MW614.83 g/mol
LogP7.79
Rot. Bonds3

About 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone

1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone (PubChem CID 24853960) has the molecular formula C40H46N4O2 and a molecular weight of 614.83 g/mol. Its IUPAC name is 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone
PubChem CID24853960
Molecular FormulaC40H46N4O2
Molecular Weight614.83 g/mol
Exact Mass614.36
IUPAC Name1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone
SMILESCC(=O)C1=C2/C(C(C)=O)=C\CCCCN2[C@H]2C3=C[C@H](c4nccc5c4[nH]c4ccccc45)[C@@H]4CCN(CCCC/C=C\CC3)C[C@]124
InChIInChI=1S/C40H46N4O2/c1-26(45)29-15-9-7-13-22-44-38(29)35(27(2)46)40-25-43-21-12-6-4-3-5-8-14-28(39(40)44)24-32(33(40)19-23-43)36-37-31(18-20-41-36)30-16-10-11-17-34(30)42-37/h3,5,10-11,15-18,20,24,32-33,39,42H,4,6-9,12-14,19,21-23,25H2,1-2H3/b5-3-,29-15-/t32-,33-,39-,40-/m0/s1
InChIKeyXKCDHEHLNMTEHH-DGWQLLSCSA-N
XLogP7.79
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone (CID 24853960) is 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone is CC(=O)C1=C2/C(C(C)=O)=C\CCCCN2[C@H]2C3=C[C@H](c4nccc5c4[nH]c4ccccc45)[C@@H]4CCN(CCCC/C=C\CC3)C[C@]124.
What is the InChIKey of 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone?
The InChIKey is XKCDHEHLNMTEHH-DGWQLLSCSA-N. The full InChI is InChI=1S/C40H46N4O2/c1-26(45)29-15-9-7-13-22-44-38(29)35(27(2)46)40-25-43-21-12-6-4-3-5-8-14-28(39(40)44)24-32(33(40)19-23-43)36-37-31(18-20-41-36)30-16-10-11-17-34(30)42-37/h3,5,10-11,15-18,20,24,32-33,39,42H,4,6-9,12-14,19,21-23,25H2,1-2H3/b5-3-,29-15-/t32-,33-,39-,40-/m0/s1.
What are the key properties of 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone?
1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone has a molecular weight of 614.83 g/mol, XLogP of 7.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone is sourced from PubChem (CID 24853960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).