(1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene

C26H26N2O — CID 10068488

IUPAC(1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene
SMILESCOc1cccc([C@@]23CCN(C)[C@@H](C2)c2c([nH]c4c2ccc2ccccc24)C3)c1
InChIInChI=1S/C26H26N2O/c1-28-13-12-26(18-7-5-8-19(14-18)29-2)15-22-24(23(28)16-26)21-11-10-17-6-3-4-9-20(17)25(21)27-22/h3-11,14,23,27H,12-13,15-16H2,1-2H3/t23-,26+/m0/s1
InChIKeyAHYAITIISYTWDJ-JYFHCDHNSA-N
MW382.51 g/mol
LogP5.59
Rot. Bonds2

About (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene

(1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene (PubChem CID 10068488) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene.

Molecular Properties

Compound Name(1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene
PubChem CID10068488
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name(1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene
SMILESCOc1cccc([C@@]23CCN(C)[C@@H](C2)c2c([nH]c4c2ccc2ccccc24)C3)c1
InChIInChI=1S/C26H26N2O/c1-28-13-12-26(18-7-5-8-19(14-18)29-2)15-22-24(23(28)16-26)21-11-10-17-6-3-4-9-20(17)25(21)27-22/h3-11,14,23,27H,12-13,15-16H2,1-2H3/t23-,26+/m0/s1
InChIKeyAHYAITIISYTWDJ-JYFHCDHNSA-N
XLogP5.59
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
The IUPAC name of (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene (CID 10068488) is (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene.
What is the SMILES notation for (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
The canonical SMILES for (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene is COc1cccc([C@@]23CCN(C)[C@@H](C2)c2c([nH]c4c2ccc2ccccc24)C3)c1.
What is the InChIKey of (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
The InChIKey is AHYAITIISYTWDJ-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H26N2O/c1-28-13-12-26(18-7-5-8-19(14-18)29-2)15-22-24(23(28)16-26)21-11-10-17-6-3-4-9-20(17)25(21)27-22/h3-11,14,23,27H,12-13,15-16H2,1-2H3/t23-,26+/m0/s1.
What are the key properties of (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
(1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene has a molecular weight of 382.51 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-16-(3-methoxyphenyl)-19-methyl-13,19-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene is sourced from PubChem (CID 10068488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).