(2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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

C38H48N4O2 — CID 23643639

IUPAC(2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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
SMILESCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(C)c12
InChIInChI=1S/C38H48N4O2/c1-40-34-28(15-13-16-32(34)44-2)29-17-20-39-33(35(29)40)30-25-38(43)19-10-6-3-4-7-11-21-41-23-18-31(30)37(26-41)24-27-14-9-5-8-12-22-42(27)36(37)38/h3,6,9,13-17,20,25,27,31,36,43H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3/b6-3-,14-9-/t27-,31?,36+,37-,38-/m0/s1
InChIKeyLANFUCOONSVQMQ-MCMDJTBWSA-N
MW592.83 g/mol
LogP6.87
Rot. Bonds2

About (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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

(2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 23643639) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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(2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 CID23643639
Molecular FormulaC38H48N4O2
Molecular Weight592.83 g/mol
Exact Mass592.38
IUPAC Name(2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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
SMILESCOc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(C)c12
InChIInChI=1S/C38H48N4O2/c1-40-34-28(15-13-16-32(34)44-2)29-17-20-39-33(35(29)40)30-25-38(43)19-10-6-3-4-7-11-21-41-23-18-31(30)37(26-41)24-27-14-9-5-8-12-22-42(27)36(37)38/h3,6,9,13-17,20,25,27,31,36,43H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3/b6-3-,14-9-/t27-,31?,36+,37-,38-/m0/s1
InChIKeyLANFUCOONSVQMQ-MCMDJTBWSA-N
XLogP6.87
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 23643639) is (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 COc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(C)c12.
What is the InChIKey of (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 LANFUCOONSVQMQ-MCMDJTBWSA-N. The full InChI is InChI=1S/C38H48N4O2/c1-40-34-28(15-13-16-32(34)44-2)29-17-20-39-33(35(29)40)30-25-38(43)19-10-6-3-4-7-11-21-41-23-18-31(30)37(26-41)24-27-14-9-5-8-12-22-42(27)36(37)38/h3,6,9,13-17,20,25,27,31,36,43H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3/b6-3-,14-9-/t27-,31?,36+,37-,38-/m0/s1.
What are the key properties of (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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?
(2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 592.83 g/mol, XLogP of 6.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5Z,12R,13S,16Z)-25-(8-methoxy-9-methylpyrido[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 23643639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).