(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene

C20H24N2 — CID 22216588

IUPAC(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene
SMILESCC1[C@]23Nc4ccccc4[C@]24CCN2CC=C[C@]1(C[C@H]3C)[C@H]24
InChIInChI=1S/C20H24N2/c1-13-12-18-8-5-10-22-11-9-19(17(18)22)15-6-3-4-7-16(15)21-20(13,19)14(18)2/h3-8,13-14,17,21H,9-12H2,1-2H3/t13-,14?,17+,18-,19+,20+/m1/s1
InChIKeyPGRRVTBJSZWIAR-YIKMABNTSA-N
MW292.43 g/mol
LogP3.41
Rot. Bonds

About (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene

(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene (PubChem CID 22216588) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene.

Molecular Properties

Compound Name(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene
PubChem CID22216588
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene
SMILESCC1[C@]23Nc4ccccc4[C@]24CCN2CC=C[C@]1(C[C@H]3C)[C@H]24
InChIInChI=1S/C20H24N2/c1-13-12-18-8-5-10-22-11-9-19(17(18)22)15-6-3-4-7-16(15)21-20(13,19)14(18)2/h3-8,13-14,17,21H,9-12H2,1-2H3/t13-,14?,17+,18-,19+,20+/m1/s1
InChIKeyPGRRVTBJSZWIAR-YIKMABNTSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene with MolForge

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Related Compounds

methyl (1R,10R,12R,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 162417543
(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione
CID 146158479
2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylic acid
CID 162918222
methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 163175495
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179
[(1R,9R,10R,12R,19S,20R)-8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl]methyl acetate
CID 101287829
(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate
CID 607874

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene?
The IUPAC name of (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene (CID 22216588) is (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene.
What is the SMILES notation for (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene?
The canonical SMILES for (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene is CC1[C@]23Nc4ccccc4[C@]24CCN2CC=C[C@]1(C[C@H]3C)[C@H]24.
What is the InChIKey of (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene?
The InChIKey is PGRRVTBJSZWIAR-YIKMABNTSA-N. The full InChI is InChI=1S/C20H24N2/c1-13-12-18-8-5-10-22-11-9-19(17(18)22)15-6-3-4-7-16(15)21-20(13,19)14(18)2/h3-8,13-14,17,21H,9-12H2,1-2H3/t13-,14?,17+,18-,19+,20+/m1/s1.
What are the key properties of (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene?
(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene has a molecular weight of 292.43 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene is sourced from PubChem (CID 22216588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).