(10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene

C26H24N2 — CID 134286193

IUPAC(10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene
SMILESC[C@]12Nc3cccc4cccc(c34)N1Cc1ccccc1[C@@H]2C1C=CC=CC1
InChIInChI=1S/C26H24N2/c1-26-25(19-9-3-2-4-10-19)21-14-6-5-11-20(21)17-28(26)23-16-8-13-18-12-7-15-22(27-26)24(18)23/h2-9,11-16,19,25,27H,10,17H2,1H3/t19?,25-,26-/m0/s1
InChIKeyAVWATINBGYTRSX-AIKKUKTPSA-N
MW364.49 g/mol
LogP6.22
Rot. Bonds1

About (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene

(10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene (PubChem CID 134286193) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene.

Molecular Properties

Compound Name(10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene
PubChem CID134286193
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name(10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene
SMILESC[C@]12Nc3cccc4cccc(c34)N1Cc1ccccc1[C@@H]2C1C=CC=CC1
InChIInChI=1S/C26H24N2/c1-26-25(19-9-3-2-4-10-19)21-14-6-5-11-20(21)17-28(26)23-16-8-13-18-12-7-15-22(27-26)24(18)23/h2-9,11-16,19,25,27H,10,17H2,1H3/t19?,25-,26-/m0/s1
InChIKeyAVWATINBGYTRSX-AIKKUKTPSA-N
XLogP6.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene?
The IUPAC name of (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene (CID 134286193) is (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene.
What is the SMILES notation for (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene?
The canonical SMILES for (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene is C[C@]12Nc3cccc4cccc(c34)N1Cc1ccccc1[C@@H]2C1C=CC=CC1.
What is the InChIKey of (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene?
The InChIKey is AVWATINBGYTRSX-AIKKUKTPSA-N. The full InChI is InChI=1S/C26H24N2/c1-26-25(19-9-3-2-4-10-19)21-14-6-5-11-20(21)17-28(26)23-16-8-13-18-12-7-15-22(27-26)24(18)23/h2-9,11-16,19,25,27H,10,17H2,1H3/t19?,25-,26-/m0/s1.
What are the key properties of (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene?
(10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene has a molecular weight of 364.49 g/mol, XLogP of 6.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-10-cyclohexa-2,4-dien-1-yl-11-methyl-2,12-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),4,6,8,13,15,17(21),18-octaene is sourced from PubChem (CID 134286193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).