(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene

C20H24N2O — CID 101179473

IUPAC(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene
SMILESCC[C@@]12C=CCN3CC[C@@]4(C(=Nc5cc(OC)ccc54)CC1)[C@H]32
InChIInChI=1S/C20H24N2O/c1-3-19-8-4-11-22-12-10-20(18(19)22)15-6-5-14(23-2)13-16(15)21-17(20)7-9-19/h4-6,8,13,18H,3,7,9-12H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyUVNSEAVJMXFWAM-VAMGGRTRSA-N
MW308.43 g/mol
LogP3.85
Rot. Bonds2

About (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene

(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene (PubChem CID 101179473) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene.

Molecular Properties

Compound Name(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene
PubChem CID101179473
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene
SMILESCC[C@@]12C=CCN3CC[C@@]4(C(=Nc5cc(OC)ccc54)CC1)[C@H]32
InChIInChI=1S/C20H24N2O/c1-3-19-8-4-11-22-12-10-20(18(19)22)15-6-5-14(23-2)13-16(15)21-17(20)7-9-19/h4-6,8,13,18H,3,7,9-12H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyUVNSEAVJMXFWAM-VAMGGRTRSA-N
XLogP3.85
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene with MolForge

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Related Compounds

(1S,12R,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8-tetraene
CID 21141188
methyl (1R,13R,20S)-13-ethyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2(7),3,5,14-tetraene-11-carboxylate
CID 129320316
(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene
CID 22295680
methyl (1R,12R,19S)-12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 57333046
methyl 12-ethyl-4-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 76513885
methyl 12-ethyl-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 578413
methyl (1R,12R,19S)-12-ethyl-4-iodo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 122222049
12-ethyl-10-hydroxy-10-(hydroxymethyl)-5-methoxy-8,9-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-one
CID 123475279
methyl (1R,10S,12R)-11-acetyloxy-10-amino-12-ethyl-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 143061123
methyl (1R,12R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride
CID 171035921
methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 25112179
methyl (1R,9R,10R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-11-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
CID 135028118

Frequently Asked Questions

What is the IUPAC name of (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene?
The IUPAC name of (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene (CID 101179473) is (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene.
What is the SMILES notation for (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene?
The canonical SMILES for (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene is CC[C@@]12C=CCN3CC[C@@]4(C(=Nc5cc(OC)ccc54)CC1)[C@H]32.
What is the InChIKey of (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene?
The InChIKey is UVNSEAVJMXFWAM-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H24N2O/c1-3-19-8-4-11-22-12-10-20(18(19)22)15-6-5-14(23-2)13-16(15)21-17(20)7-9-19/h4-6,8,13,18H,3,7,9-12H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene?
(1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene has a molecular weight of 308.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,19R)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene is sourced from PubChem (CID 101179473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).