[1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate

C38H44N4O2 — CID 23643836

IUPAC[1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
SMILESCC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12
InChIInChI=1S/C38H44N4O2/c1-26(43)44-33-16-12-15-29-30-17-19-39-35(36(30)40-34(29)33)31-23-27-13-8-4-2-3-6-10-20-41-22-18-32(31)38(25-41)24-28-14-9-5-7-11-21-42(28)37(27)38/h2,4,9,12-17,19,23,28,32,37,40H,3,5-8,10-11,18,20-22,24-25H2,1H3/b4-2-,14-9-,27-13+/t28-,32?,37-,38-/m0/s1
InChIKeyXANHIHHFYZZCBY-YJLNIYPLSA-N
MW588.80 g/mol
LogP7.59
Rot. Bonds2

About [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate

[1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate (PubChem CID 23643836) has the molecular formula C38H44N4O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate.

Molecular Properties

Compound Name[1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
PubChem CID23643836
Molecular FormulaC38H44N4O2
Molecular Weight588.80 g/mol
Exact Mass588.35
IUPAC Name[1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
SMILESCC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12
InChIInChI=1S/C38H44N4O2/c1-26(43)44-33-16-12-15-29-30-17-19-39-35(36(30)40-34(29)33)31-23-27-13-8-4-2-3-6-10-20-41-22-18-32(31)38(25-41)24-28-14-9-5-7-11-21-42(28)37(27)38/h2,4,9,12-17,19,23,28,32,37,40H,3,5-8,10-11,18,20-22,24-25H2,1H3/b4-2-,14-9-,27-13+/t28-,32?,37-,38-/m0/s1
InChIKeyXANHIHHFYZZCBY-YJLNIYPLSA-N
XLogP7.59
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
The IUPAC name of [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate (CID 23643836) is [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate.
What is the SMILES notation for [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
The canonical SMILES for [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate is CC(=O)Oc1cccc2c1[nH]c1c(C3=C/C4=C/C/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@@H]43)C5)nccc12.
What is the InChIKey of [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
The InChIKey is XANHIHHFYZZCBY-YJLNIYPLSA-N. The full InChI is InChI=1S/C38H44N4O2/c1-26(43)44-33-16-12-15-29-30-17-19-39-35(36(30)40-34(29)33)31-23-27-13-8-4-2-3-6-10-20-41-22-18-32(31)38(25-41)24-28-14-9-5-7-11-21-42(28)37(27)38/h2,4,9,12-17,19,23,28,32,37,40H,3,5-8,10-11,18,20-22,24-25H2,1H3/b4-2-,14-9-,27-13+/t28-,32?,37-,38-/m0/s1.
What are the key properties of [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
[1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate has a molecular weight of 588.80 g/mol, XLogP of 7.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5Z,12S,13Z,16Z)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraen-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate is sourced from PubChem (CID 23643836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).