(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile

C20H25N3O — CID 100942165

IUPAC(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile
SMILESCC[C@H](C#N)[C@@H]1C[C@@H]2N[C@H]3C[C@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]13
InChIInChI=1S/C20H25N3O/c1-3-11(10-21)12-8-14-18-20(9-15(22-14)17(12)19(20)24)13-6-4-5-7-16(13)23(18)2/h4-7,11-12,14-15,17-19,22,24H,3,8-9H2,1-2H3/t11-,12+,14+,15+,17+,18+,19-,20-/m1/s1
InChIKeyXKHSJHYHCWNRFW-XXHRDQNBSA-N
MW323.44 g/mol
LogP2.03
Rot. Bonds2

About (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile

(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile (PubChem CID 100942165) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile
PubChem CID100942165
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile
SMILESCC[C@H](C#N)[C@@H]1C[C@@H]2N[C@H]3C[C@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]13
InChIInChI=1S/C20H25N3O/c1-3-11(10-21)12-8-14-18-20(9-15(22-14)17(12)19(20)24)13-6-4-5-7-16(13)23(18)2/h4-7,11-12,14-15,17-19,22,24H,3,8-9H2,1-2H3/t11-,12+,14+,15+,17+,18+,19-,20-/m1/s1
InChIKeyXKHSJHYHCWNRFW-XXHRDQNBSA-N
XLogP2.03
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile?
The IUPAC name of (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile (CID 100942165) is (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile.
What is the SMILES notation for (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile?
The canonical SMILES for (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile is CC[C@H](C#N)[C@@H]1C[C@@H]2N[C@H]3C[C@]4(c5ccccc5N(C)[C@@H]24)[C@H](O)[C@@H]13.
What is the InChIKey of (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile?
The InChIKey is XKHSJHYHCWNRFW-XXHRDQNBSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-11(10-21)12-8-14-18-20(9-15(22-14)17(12)19(20)24)13-6-4-5-7-16(13)23(18)2/h4-7,11-12,14-15,17-19,22,24H,3,8-9H2,1-2H3/t11-,12+,14+,15+,17+,18+,19-,20-/m1/s1.
What are the key properties of (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile?
(2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile has a molecular weight of 323.44 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,10R,12S,13S,14S,17R)-17-hydroxy-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-14-yl]butanenitrile is sourced from PubChem (CID 100942165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).