(1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene

C21H26N2 — CID 166715855

IUPAC(1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene
SMILESCN1CC2C=CC=CC2N2C3=C(C=CCC3)C3C=C[C@]3(C)[C@]12C
InChIInChI=1S/C21H26N2/c1-20-13-12-17(20)16-9-5-7-11-19(16)23-18-10-6-4-8-15(18)14-22(3)21(20,23)2/h4-6,8-10,12-13,15,17-18H,7,11,14H2,1-3H3/t15?,17?,18?,20-,21+/m0/s1
InChIKeyXRHZGXNZCJXWBZ-BVEOMGIMSA-N
MW306.45 g/mol
LogP3.87
Rot. Bonds

About (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene

(1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene (PubChem CID 166715855) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene.

Molecular Properties

Compound Name(1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene
PubChem CID166715855
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene
SMILESCN1CC2C=CC=CC2N2C3=C(C=CCC3)C3C=C[C@]3(C)[C@]12C
InChIInChI=1S/C21H26N2/c1-20-13-12-17(20)16-9-5-7-11-19(16)23-18-10-6-4-8-15(18)14-22(3)21(20,23)2/h4-6,8-10,12-13,15,17-18H,7,11,14H2,1-3H3/t15?,17?,18?,20-,21+/m0/s1
InChIKeyXRHZGXNZCJXWBZ-BVEOMGIMSA-N
XLogP3.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene with MolForge

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Related Compounds

CID 138600231
CID 138600231
CID 154956466
CID 154956466
CID 167248967
CID 167248967
CID 174880819
CID 174880819

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene?
The IUPAC name of (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene (CID 166715855) is (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene.
What is the SMILES notation for (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene?
The canonical SMILES for (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene is CN1CC2C=CC=CC2N2C3=C(C=CCC3)C3C=C[C@]3(C)[C@]12C.
What is the InChIKey of (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene?
The InChIKey is XRHZGXNZCJXWBZ-BVEOMGIMSA-N. The full InChI is InChI=1S/C21H26N2/c1-20-13-12-17(20)16-9-5-7-11-19(16)23-18-10-6-4-8-15(18)14-22(3)21(20,23)2/h4-6,8-10,12-13,15,17-18H,7,11,14H2,1-3H3/t15?,17?,18?,20-,21+/m0/s1.
What are the key properties of (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene?
(1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene has a molecular weight of 306.45 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2,20-trimethyl-12,20-diazapentacyclo[10.8.0.02,5.06,11.013,18]icosa-3,6(11),7,14,16-pentaene is sourced from PubChem (CID 166715855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).