(4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene

C20H24N2 — CID 70472060

IUPAC(4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene
SMILESC[C@H]1CCC2=CC3=C(CCC=C3)N3C=CNC4CC[C@@H]1C2=C43
InChIInChI=1S/C20H24N2/c1-13-6-7-15-12-14-4-2-3-5-18(14)22-11-10-21-17-9-8-16(13)19(15)20(17)22/h2,4,10-13,16-17,21H,3,5-9H2,1H3/t13-,16-,17?/m0/s1
InChIKeyUEJPHFOGJJIBHV-CCBDSKLWSA-N
MW292.43 g/mol
LogP4.37
Rot. Bonds

About (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene

(4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene (PubChem CID 70472060) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene.

Molecular Properties

Compound Name(4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene
PubChem CID70472060
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name(4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene
SMILESC[C@H]1CCC2=CC3=C(CCC=C3)N3C=CNC4CC[C@@H]1C2=C43
InChIInChI=1S/C20H24N2/c1-13-6-7-15-12-14-4-2-3-5-18(14)22-11-10-21-17-9-8-16(13)19(15)20(17)22/h2,4,10-13,16-17,21H,3,5-9H2,1H3/t13-,16-,17?/m0/s1
InChIKeyUEJPHFOGJJIBHV-CCBDSKLWSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene?
The IUPAC name of (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene (CID 70472060) is (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene.
What is the SMILES notation for (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene?
The canonical SMILES for (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene is C[C@H]1CCC2=CC3=C(CCC=C3)N3C=CNC4CC[C@@H]1C2=C43.
What is the InChIKey of (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene?
The InChIKey is UEJPHFOGJJIBHV-CCBDSKLWSA-N. The full InChI is InChI=1S/C20H24N2/c1-13-6-7-15-12-14-4-2-3-5-18(14)22-11-10-21-17-9-8-16(13)19(15)20(17)22/h2,4,10-13,16-17,21H,3,5-9H2,1H3/t13-,16-,17?/m0/s1.
What are the key properties of (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene?
(4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene has a molecular weight of 292.43 g/mol, XLogP of 4.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-9,12-diazapentacyclo[10.7.2.05,20.08,21.013,18]henicosa-1(19),10,13(18),16,20-pentaene is sourced from PubChem (CID 70472060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).