(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

C16H25N3O5 — CID 68954718

IUPAC(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
SMILESCN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@H](CCO)NC1=O
InChIInChI=1S/C16H25N3O5/c1-19-8-5-3-2-4-6-11-10-16(11,14(22)23)18-13(21)12(7-9-20)17-15(19)24/h4,6,11-12,20H,2-3,5,7-10H2,1H3,(H,17,24)(H,18,21)(H,22,23)/b6-4-/t11-,12+,16-/m1/s1
InChIKeyBFYYYCMKBCFRRJ-QVPCITAFSA-N
MW339.39 g/mol
LogP0.08
Rot. Bonds3

About (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (PubChem CID 68954718) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
PubChem CID68954718
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
SMILESCN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@H](CCO)NC1=O
InChIInChI=1S/C16H25N3O5/c1-19-8-5-3-2-4-6-11-10-16(11,14(22)23)18-13(21)12(7-9-20)17-15(19)24/h4,6,11-12,20H,2-3,5,7-10H2,1H3,(H,17,24)(H,18,21)(H,22,23)/b6-4-/t11-,12+,16-/m1/s1
InChIKeyBFYYYCMKBCFRRJ-QVPCITAFSA-N
XLogP0.08
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid with MolForge

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Related Compounds

ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
CID 71028389
2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate
CID 71028411
(12Z)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68957066
(12Z)-4-[2-[7-methoxy-8-methyl-2-(1-propylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68957822
(1R,4S,12Z,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 69083926
(12Z)-4-[2-[8-fluoro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68956712
(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 69083934
(1R,4S,12Z,14S)-4-[2-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68959207
(1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68954688
(1R,4S,12Z,14S)-4-[2-[2-(1-benzylpyrazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68956801
(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 71005064
13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 69233646

Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (CID 68954718) is (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@H](CCO)NC1=O.
What is the InChIKey of (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
The InChIKey is BFYYYCMKBCFRRJ-QVPCITAFSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-19-8-5-3-2-4-6-11-10-16(11,14(22)23)18-13(21)12(7-9-20)17-15(19)24/h4,6,11-12,20H,2-3,5,7-10H2,1H3,(H,17,24)(H,18,21)(H,22,23)/b6-4-/t11-,12+,16-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?
(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is sourced from PubChem (CID 68954718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).