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

C24H32N2 — CID 134154487

IUPAC(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene
SMILESCCCN1CC[C@H]2c3cc4ccccc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIInChI=1S/C24H32N2/c1-3-13-26-14-12-19-20-15-16-8-5-6-10-21(16)25-24(20)17(4-2)18-9-7-11-22(26)23(18)19/h5-6,8,10,15,17-19,22-23H,3-4,7,9,11-14H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1
InChIKeyGHQALVWJILAFPS-VCSLONGPSA-N
MW348.53 g/mol
LogP5.73
Rot. Bonds3

About (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-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-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene (PubChem CID 134154487) has the molecular formula C24H32N2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-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-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene
PubChem CID134154487
Molecular FormulaC24H32N2
Molecular Weight348.53 g/mol
Exact Mass348.26
IUPAC Name(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene
SMILESCCCN1CC[C@H]2c3cc4ccccc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIInChI=1S/C24H32N2/c1-3-13-26-14-12-19-20-15-16-8-5-6-10-21(16)25-24(20)17(4-2)18-9-7-11-22(26)23(18)19/h5-6,8,10,15,17-19,22-23H,3-4,7,9,11-14H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1
InChIKeyGHQALVWJILAFPS-VCSLONGPSA-N
XLogP5.73
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-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-propyl-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-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene (CID 134154487) is (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-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-propyl-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-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene is CCCN1CC[C@H]2c3cc4ccccc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32.
What is the InChIKey of (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene?
The InChIKey is GHQALVWJILAFPS-VCSLONGPSA-N. The full InChI is InChI=1S/C24H32N2/c1-3-13-26-14-12-19-20-15-16-8-5-6-10-21(16)25-24(20)17(4-2)18-9-7-11-22(26)23(18)19/h5-6,8,10,15,17-19,22-23H,3-4,7,9,11-14H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1.
What are the key properties of (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-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-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene has a molecular weight of 348.53 g/mol, XLogP of 5.73, 3 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-propyl-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10-pentaene is sourced from PubChem (CID 134154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).