(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

C20H26N2O — CID 21141188

IUPAC(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
SMILESCC[C@@]12CCCN3CC[C@@]4(C(=Nc5cc(OC)ccc54)CC1)[C@H]32
InChIInChI=1S/C20H26N2O/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/h5-6,13,18H,3-4,7-12H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyGAJHLAVQCBWYPR-VAMGGRTRSA-N
MW310.44 g/mol
LogP4.08
Rot. Bonds2

About (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

(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 (PubChem CID 21141188) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21141188
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(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
SMILESCC[C@@]12CCCN3CC[C@@]4(C(=Nc5cc(OC)ccc54)CC1)[C@H]32
InChIInChI=1S/C20H26N2O/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/h5-6,13,18H,3-4,7-12H2,1-2H3/t18-,19-,20-/m1/s1
InChIKeyGAJHLAVQCBWYPR-VAMGGRTRSA-N
XLogP4.08
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1'R,12'S,19'S)-12'-ethylspiro[1,3-dithiane-2,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene]
CID 10548101
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970
methyl (1S,12S)-4-bromo-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 134865808
methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11210355
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
2-ethyl-7-methoxy-2-propyl-3,4-dihydrochromene
CID 172625552
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CCCN3CC[C@@]4(C(=Nc5cc(OC)ccc54)CC1)[C@H]32.
What is the InChIKey of (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?
The InChIKey is GAJHLAVQCBWYPR-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H26N2O/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/h5-6,13,18H,3-4,7-12H2,1-2H3/t18-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.44 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21141188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).