(2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

C20H24N2 — CID 97305109

IUPAC(2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
SMILESC[C@]12CC=CC[C@]1(C)[C@@H]1c3[nH]c4ccccc4c3CCN1C2
InChIInChI=1S/C20H24N2/c1-19-10-5-6-11-20(19,2)18-17-15(9-12-22(18)13-19)14-7-3-4-8-16(14)21-17/h3-8,18,21H,9-13H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyIAKRGBANZNSMTD-XUVXKRRUSA-N
MW292.43 g/mol
LogP4.44
Rot. Bonds

About (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

(2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene (PubChem CID 97305109) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene.

Molecular Properties

Compound Name(2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
PubChem CID97305109
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name(2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
SMILESC[C@]12CC=CC[C@]1(C)[C@@H]1c3[nH]c4ccccc4c3CCN1C2
InChIInChI=1S/C20H24N2/c1-19-10-5-6-11-20(19,2)18-17-15(9-12-22(18)13-19)14-7-3-4-8-16(14)21-17/h3-8,18,21H,9-13H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyIAKRGBANZNSMTD-XUVXKRRUSA-N
XLogP4.44
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene with MolForge

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Related Compounds

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[(1R,12bR)-1-propyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10149526
4-methylidene-3-oxa-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 134946779
(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872716
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propan-1-amine
CID 21406402
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
(3S,12bS)-3-ethyl-3-hydroxy-1,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 10755492
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
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CID 68817015
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The IUPAC name of (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene (CID 97305109) is (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene.
What is the SMILES notation for (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The canonical SMILES for (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene is C[C@]12CC=CC[C@]1(C)[C@@H]1c3[nH]c4ccccc4c3CCN1C2.
What is the InChIKey of (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The InChIKey is IAKRGBANZNSMTD-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H24N2/c1-19-10-5-6-11-20(19,2)18-17-15(9-12-22(18)13-19)14-7-3-4-8-16(14)21-17/h3-8,18,21H,9-13H2,1-2H3/t18-,19+,20+/m0/s1.
What are the key properties of (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
(2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene has a molecular weight of 292.43 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8S)-3,8-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene is sourced from PubChem (CID 97305109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).