(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene

C22H24N2O — CID 141353723

IUPAC(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
SMILESCC[C@H]1c2[nH]c3ccccc3c2CC2c3cc(OC)ccc3CCN21
InChIInChI=1S/C22H24N2O/c1-3-20-22-18(16-6-4-5-7-19(16)23-22)13-21-17-12-15(25-2)9-8-14(17)10-11-24(20)21/h4-9,12,20-21,23H,3,10-11,13H2,1-2H3/t20-,21?/m0/s1
InChIKeySZJMTCOAZRJMHK-BGERDNNASA-N
MW332.45 g/mol
LogP4.78
Rot. Bonds2

About (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene

(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene (PubChem CID 141353723) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene.

Molecular Properties

Compound Name(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
PubChem CID141353723
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
SMILESCC[C@H]1c2[nH]c3ccccc3c2CC2c3cc(OC)ccc3CCN21
InChIInChI=1S/C22H24N2O/c1-3-20-22-18(16-6-4-5-7-19(16)23-22)13-21-17-12-15(25-2)9-8-14(17)10-11-24(20)21/h4-9,12,20-21,23H,3,10-11,13H2,1-2H3/t20-,21?/m0/s1
InChIKeySZJMTCOAZRJMHK-BGERDNNASA-N
XLogP4.78
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene with MolForge

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Related Compounds

(12S)-12-(4-fluorophenyl)-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353710
12-(4-fluorophenyl)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 145375342
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
(1S)-12-(4-fluorophenyl)-18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 147615918
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
CID 92569429
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
CID 3868636
18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 134146205
(1S)-17,18-dimethoxy-1,3,11,12,14,21-hexahydroyohimban
CID 14521237
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131

Frequently Asked Questions

What is the IUPAC name of (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene?
The IUPAC name of (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene (CID 141353723) is (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene.
What is the SMILES notation for (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene?
The canonical SMILES for (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene is CC[C@H]1c2[nH]c3ccccc3c2CC2c3cc(OC)ccc3CCN21.
What is the InChIKey of (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene?
The InChIKey is SZJMTCOAZRJMHK-BGERDNNASA-N. The full InChI is InChI=1S/C22H24N2O/c1-3-20-22-18(16-6-4-5-7-19(16)23-22)13-21-17-12-15(25-2)9-8-14(17)10-11-24(20)21/h4-9,12,20-21,23H,3,10-11,13H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene?
(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene has a molecular weight of 332.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene is sourced from PubChem (CID 141353723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).