(1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene

C22H28N2 — CID 134144504

IUPAC(1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene
SMILESCC[C@H]1c2nc3ccccc3cc2[C@@H]2CCN(C)[C@@H]3CCC[C@H]1[C@H]32
InChIInChI=1S/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/m1/s1
InChIKeyKEJODPUXDHGKCO-ZUKOONMSSA-N
MW320.48 g/mol
LogP4.95
Rot. Bonds1

About (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene

(1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene (PubChem CID 134144504) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name(1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene
PubChem CID134144504
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name(1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene
SMILESCC[C@H]1c2nc3ccccc3cc2[C@@H]2CCN(C)[C@@H]3CCC[C@H]1[C@H]32
InChIInChI=1S/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/m1/s1
InChIKeyKEJODPUXDHGKCO-ZUKOONMSSA-N
XLogP4.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene?
The IUPAC name of (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene (CID 134144504) is (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene.
What is the SMILES notation for (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene?
The canonical SMILES for (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene is CC[C@H]1c2nc3ccccc3cc2[C@@H]2CCN(C)[C@@H]3CCC[C@H]1[C@H]32.
What is the InChIKey of (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene?
The InChIKey is KEJODPUXDHGKCO-ZUKOONMSSA-N. The full InChI is InChI=1S/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/m1/s1.
What are the key properties of (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene?
(1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene has a molecular weight of 320.48 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13S,17R,21S)-12-ethyl-18-methyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene is sourced from PubChem (CID 134144504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).