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

C38H46N4O3 — CID 44626582

IUPACmethyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@H]23)C4)n1
InChIInChI=1S/C38H46N4O3/c1-45-35(43)32-22-28-27-15-9-10-16-31(27)39-33(28)34(40-32)29-24-38(44)18-11-5-2-3-6-12-19-41-21-17-30(29)37(25-41)23-26-14-8-4-7-13-20-42(26)36(37)38/h2,5,8-10,14-16,22,24,26,30,36,39,44H,3-4,6-7,11-13,17-21,23,25H2,1H3/b5-2-,14-8-/t26-,30-,36+,37-,38-/m0/s1
InChIKeyMHHCPGADKGCAIP-WWMOPDSRSA-N
MW606.81 g/mol
LogP6.64
Rot. Bonds2

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

methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 44626582) has the molecular formula C38H46N4O3 and a molecular weight of 606.81 g/mol. Its IUPAC name is methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID44626582
Molecular FormulaC38H46N4O3
Molecular Weight606.81 g/mol
Exact Mass606.36
IUPAC Namemethyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@H]23)C4)n1
InChIInChI=1S/C38H46N4O3/c1-45-35(43)32-22-28-27-15-9-10-16-31(27)39-33(28)34(40-32)29-24-38(44)18-11-5-2-3-6-12-19-41-21-17-30(29)37(25-41)23-26-14-8-4-7-13-20-42(26)36(37)38/h2,5,8-10,14-16,22,24,26,30,36,39,44H,3-4,6-7,11-13,17-21,23,25H2,1H3/b5-2-,14-8-/t26-,30-,36+,37-,38-/m0/s1
InChIKeyMHHCPGADKGCAIP-WWMOPDSRSA-N
XLogP6.64
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 44626582) is methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@H]23)C4)n1.
What is the InChIKey of methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MHHCPGADKGCAIP-WWMOPDSRSA-N. The full InChI is InChI=1S/C38H46N4O3/c1-45-35(43)32-22-28-27-15-9-10-16-31(27)39-33(28)34(40-32)29-24-38(44)18-11-5-2-3-6-12-19-41-21-17-30(29)37(25-41)23-26-14-8-4-7-13-20-42(26)36(37)38/h2,5,8-10,14-16,22,24,26,30,36,39,44H,3-4,6-7,11-13,17-21,23,25H2,1H3/b5-2-,14-8-/t26-,30-,36+,37-,38-/m0/s1.
What are the key properties of methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 606.81 g/mol, XLogP of 6.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 44626582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).