(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione

C19H22N2O3 — CID 139041781

IUPAC(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione
SMILESCC[C@@]12CCCN3C(=O)C[C@]4(c5ccccc5NC(=O)[C@H]4C1)[C@]32O
InChIInChI=1S/C19H22N2O3/c1-2-17-8-5-9-21-15(22)11-18(19(17,21)24)12-6-3-4-7-14(12)20-16(23)13(18)10-17/h3-4,6-7,13,24H,2,5,8-11H2,1H3,(H,20,23)/t13-,17-,18-,19+/m1/s1
InChIKeyOKUGFVKCZZRRNU-XEKGUZQTSA-N
MW326.40 g/mol
LogP2.01
Rot. Bonds1

About (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione

(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione (PubChem CID 139041781) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione.

Molecular Properties

Compound Name(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione
PubChem CID139041781
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione
SMILESCC[C@@]12CCCN3C(=O)C[C@]4(c5ccccc5NC(=O)[C@H]4C1)[C@]32O
InChIInChI=1S/C19H22N2O3/c1-2-17-8-5-9-21-15(22)11-18(19(17,21)24)12-6-3-4-7-14(12)20-16(23)13(18)10-17/h3-4,6-7,13,24H,2,5,8-11H2,1H3,(H,20,23)/t13-,17-,18-,19+/m1/s1
InChIKeyOKUGFVKCZZRRNU-XEKGUZQTSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione?
The IUPAC name of (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione (CID 139041781) is (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione.
What is the SMILES notation for (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione?
The canonical SMILES for (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione is CC[C@@]12CCCN3C(=O)C[C@]4(c5ccccc5NC(=O)[C@H]4C1)[C@]32O.
What is the InChIKey of (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione?
The InChIKey is OKUGFVKCZZRRNU-XEKGUZQTSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-17-8-5-9-21-15(22)11-18(19(17,21)24)12-6-3-4-7-14(12)20-16(23)13(18)10-17/h3-4,6-7,13,24H,2,5,8-11H2,1H3,(H,20,23)/t13-,17-,18-,19+/m1/s1.
What are the key properties of (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione?
(1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione has a molecular weight of 326.40 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12R,19S)-12-ethyl-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6-triene-9,17-dione is sourced from PubChem (CID 139041781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).