(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid

C21H26N2O3 — CID 130356807

IUPAC(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
SMILESCCC1C2N3CCc4c([nH]c5ccc(O)cc45)[C@]2(C(=O)O)C[C@@H](C3)[C@@H]1C
InChIInChI=1S/C21H26N2O3/c1-3-14-11(2)12-9-21(20(25)26)18-15(6-7-23(10-12)19(14)21)16-8-13(24)4-5-17(16)22-18/h4-5,8,11-12,14,19,22,24H,3,6-7,9-10H2,1-2H3,(H,25,26)/t11-,12-,14?,19?,21+/m0/s1
InChIKeyGHWVPIPGCCZUDF-OCGDAQNOSA-N
MW354.45 g/mol
LogP3.12
Rot. Bonds2

About (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid

(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid (PubChem CID 130356807) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
PubChem CID130356807
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
SMILESCCC1C2N3CCc4c([nH]c5ccc(O)cc45)[C@]2(C(=O)O)C[C@@H](C3)[C@@H]1C
InChIInChI=1S/C21H26N2O3/c1-3-14-11(2)12-9-21(20(25)26)18-15(6-7-23(10-12)19(14)21)16-8-13(24)4-5-17(16)22-18/h4-5,8,11-12,14,19,22,24H,3,6-7,9-10H2,1-2H3,(H,25,26)/t11-,12-,14?,19?,21+/m0/s1
InChIKeyGHWVPIPGCCZUDF-OCGDAQNOSA-N
XLogP3.12
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
The IUPAC name of (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid (CID 130356807) is (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid.
What is the SMILES notation for (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
The canonical SMILES for (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid is CCC1C2N3CCc4c([nH]c5ccc(O)cc45)[C@]2(C(=O)O)C[C@@H](C3)[C@@H]1C.
What is the InChIKey of (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
The InChIKey is GHWVPIPGCCZUDF-OCGDAQNOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-14-11(2)12-9-21(20(25)26)18-15(6-7-23(10-12)19(14)21)16-8-13(24)4-5-17(16)22-18/h4-5,8,11-12,14,19,22,24H,3,6-7,9-10H2,1-2H3,(H,25,26)/t11-,12-,14?,19?,21+/m0/s1.
What are the key properties of (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid is sourced from PubChem (CID 130356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).