(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene

C26H26N2O — CID 10022797

IUPAC(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-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](Cc4[nH]c5c(ccc6ccccc65)c42)C3)c1
InChIInChI=1S/C26H26N2O/c1-28-13-12-26(18-7-5-8-20(14-18)29-2)16-19(28)15-23-24(26)22-11-10-17-6-3-4-9-21(17)25(22)27-23/h3-11,14,19,27H,12-13,15-16H2,1-2H3/t19-,26-/m1/s1
InChIKeyXMJPFEITJQDCDN-NIYFSFCBSA-N
MW382.51 g/mol
LogP5.27
Rot. Bonds2

About (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene

(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene (PubChem CID 10022797) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene.

Molecular Properties

Compound Name(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene
PubChem CID10022797
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-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](Cc4[nH]c5c(ccc6ccccc65)c42)C3)c1
InChIInChI=1S/C26H26N2O/c1-28-13-12-26(18-7-5-8-20(14-18)29-2)16-19(28)15-23-24(26)22-11-10-17-6-3-4-9-21(17)25(22)27-23/h3-11,14,19,27H,12-13,15-16H2,1-2H3/t19-,26-/m1/s1
InChIKeyXMJPFEITJQDCDN-NIYFSFCBSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene with MolForge

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Related Compounds

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CID 10068488
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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
The IUPAC name of (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene (CID 10022797) is (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-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 (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
The canonical SMILES for (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-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](Cc4[nH]c5c(ccc6ccccc65)c42)C3)c1.
What is the InChIKey of (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
The InChIKey is XMJPFEITJQDCDN-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H26N2O/c1-28-13-12-26(18-7-5-8-20(14-18)29-2)16-19(28)15-23-24(26)22-11-10-17-6-3-4-9-21(17)25(22)27-23/h3-11,14,19,27H,12-13,15-16H2,1-2H3/t19-,26-/m1/s1.
What are the key properties of (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene?
(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-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 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-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 10022797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).