(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene

C20H22N2 — CID 126700323

IUPAC(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
SMILESCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2Cc1ccccc1C3
InChIInChI=1S/C20H22N2/c1-21-10-9-19-18(13-21)17-8-4-7-15-11-14-5-2-3-6-16(14)12-22(19)20(15)17/h2-8,18-19H,9-13H2,1H3/t18-,19-/m0/s1
InChIKeyNXULVFRKTLCQKU-OALUTQOASA-N
MW290.41 g/mol
LogP3.40
Rot. Bonds

About (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene

(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene (PubChem CID 126700323) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene.

Molecular Properties

Compound Name(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
PubChem CID126700323
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
SMILESCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2Cc1ccccc1C3
InChIInChI=1S/C20H22N2/c1-21-10-9-19-18(13-21)17-8-4-7-15-11-14-5-2-3-6-16(14)12-22(19)20(15)17/h2-8,18-19H,9-13H2,1H3/t18-,19-/m0/s1
InChIKeyNXULVFRKTLCQKU-OALUTQOASA-N
XLogP3.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene?
The IUPAC name of (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene (CID 126700323) is (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene.
What is the SMILES notation for (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene?
The canonical SMILES for (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene is CN1CC[C@H]2[C@@H](C1)c1cccc3c1N2Cc1ccccc1C3.
What is the InChIKey of (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene?
The InChIKey is NXULVFRKTLCQKU-OALUTQOASA-N. The full InChI is InChI=1S/C20H22N2/c1-21-10-9-19-18(13-21)17-8-4-7-15-11-14-5-2-3-6-16(14)12-22(19)20(15)17/h2-8,18-19H,9-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene?
(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene has a molecular weight of 290.41 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene is sourced from PubChem (CID 126700323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).