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

C36H42N4 — CID 23643835

IUPAC(2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene
SMILESC1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3
InChIInChI=1S/C36H42N4/c1-2-5-11-20-39-22-18-31-30(33-34-29(17-19-37-33)28-15-9-10-16-32(28)38-34)23-26(13-7-3-1)35-36(31,25-39)24-27-14-8-4-6-12-21-40(27)35/h1,3,8-10,13-17,19,23,27,31,35,38H,2,4-7,11-12,18,20-22,24-25H2/b3-1-,14-8-,26-13+/t27-,31?,35-,36-/m0/s1
InChIKeyXJPQQKQCGFEXKO-BPQUEZSKSA-N
MW530.76 g/mol
LogP7.66
Rot. Bonds1

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

(2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene (PubChem CID 23643835) has the molecular formula C36H42N4 and a molecular weight of 530.76 g/mol. Its IUPAC name is (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene.

Molecular Properties

Compound Name(2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene
PubChem CID23643835
Molecular FormulaC36H42N4
Molecular Weight530.76 g/mol
Exact Mass530.34
IUPAC Name(2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene
SMILESC1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3
InChIInChI=1S/C36H42N4/c1-2-5-11-20-39-22-18-31-30(33-34-29(17-19-37-33)28-15-9-10-16-32(28)38-34)23-26(13-7-3-1)35-36(31,25-39)24-27-14-8-4-6-12-21-40(27)35/h1,3,8-10,13-17,19,23,27,31,35,38H,2,4-7,11-12,18,20-22,24-25H2/b3-1-,14-8-,26-13+/t27-,31?,35-,36-/m0/s1
InChIKeyXJPQQKQCGFEXKO-BPQUEZSKSA-N
XLogP7.66
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene?
The IUPAC name of (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene (CID 23643835) is (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene.
What is the SMILES notation for (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene?
The canonical SMILES for (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene is C1=C(c2nccc3c2[nH]c2ccccc23)C2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@]21C3.
What is the InChIKey of (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene?
The InChIKey is XJPQQKQCGFEXKO-BPQUEZSKSA-N. The full InChI is InChI=1S/C36H42N4/c1-2-5-11-20-39-22-18-31-30(33-34-29(17-19-37-33)28-15-9-10-16-32(28)38-34)23-26(13-7-3-1)35-36(31,25-39)24-27-14-8-4-6-12-21-40(27)35/h1,3,8-10,13-17,19,23,27,31,35,38H,2,4-7,11-12,18,20-22,24-25H2/b3-1-,14-8-,26-13+/t27-,31?,35-,36-/m0/s1.
What are the key properties of (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene?
(2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene has a molecular weight of 530.76 g/mol, XLogP of 7.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene is sourced from PubChem (CID 23643835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).