(1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

C37H46N4O2 — CID 44626476

IUPAC(1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESCOc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1
InChIInChI=1S/C37H46N4O2/c1-43-27-13-14-32-29(22-27)28-15-18-38-33(34(28)39-32)30-24-37(42)17-9-5-2-3-6-10-19-40-21-16-31(30)36(25-40)23-26-12-8-4-7-11-20-41(26)35(36)37/h2,5,8,12-15,18,22,24,26,31,35,39,42H,3-4,6-7,9-11,16-17,19-21,23,25H2,1H3/b5-2-,12-8-/t26-,31-,35+,36-,37-/m0/s1
InChIKeyFNRVMLFYIIGIFD-URZPCCFDSA-N
MW578.80 g/mol
LogP6.86
Rot. Bonds2

About (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

(1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 44626476) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name(1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID44626476
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
IUPAC Name(1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESCOc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1
InChIInChI=1S/C37H46N4O2/c1-43-27-13-14-32-29(22-27)28-15-18-38-33(34(28)39-32)30-24-37(42)17-9-5-2-3-6-10-19-40-21-16-31(30)36(25-40)23-26-12-8-4-7-11-20-41(26)35(36)37/h2,5,8,12-15,18,22,24,26,31,35,39,42H,3-4,6-7,9-11,16-17,19-21,23,25H2,1H3/b5-2-,12-8-/t26-,31-,35+,36-,37-/m0/s1
InChIKeyFNRVMLFYIIGIFD-URZPCCFDSA-N
XLogP6.86
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 44626476) is (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is COc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1.
What is the InChIKey of (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The InChIKey is FNRVMLFYIIGIFD-URZPCCFDSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-43-27-13-14-32-29(22-27)28-15-18-38-33(34(28)39-32)30-24-37(42)17-9-5-2-3-6-10-19-40-21-16-31(30)36(25-40)23-26-12-8-4-7-11-20-41(26)35(36)37/h2,5,8,12-15,18,22,24,26,31,35,39,42H,3-4,6-7,9-11,16-17,19-21,23,25H2,1H3/b5-2-,12-8-/t26-,31-,35+,36-,37-/m0/s1.
What are the key properties of (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
(1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 578.80 g/mol, XLogP of 6.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 44626476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).