(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid

C31H37ClN2O6 — CID 15978659

IUPAC(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1O[C@H](CC(=O)N2CCC[C@@H](C(=O)O)C2)C(=O)N2c3c(cc(Cl)cc31)CC[C@@H]2C(C)(C)C
InChIInChI=1S/C31H37ClN2O6/c1-31(2,3)25-12-11-18-14-20(32)15-22-27(18)34(25)29(36)24(40-28(22)21-9-5-6-10-23(21)39-4)16-26(35)33-13-7-8-19(17-33)30(37)38/h5-6,9-10,14-15,19,24-25,28H,7-8,11-13,16-17H2,1-4H3,(H,37,38)/t19-,24-,25-,28-/m1/s1
InChIKeyZIBJCRGWQVJLMM-BESFBVRISA-N
MW569.10 g/mol
LogP5.24
Rot. Bonds5

About (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid

(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 15978659) has the molecular formula C31H37ClN2O6 and a molecular weight of 569.10 g/mol. Its IUPAC name is (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID15978659
Molecular FormulaC31H37ClN2O6
Molecular Weight569.10 g/mol
Exact Mass568.23
IUPAC Name(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1O[C@H](CC(=O)N2CCC[C@@H](C(=O)O)C2)C(=O)N2c3c(cc(Cl)cc31)CC[C@@H]2C(C)(C)C
InChIInChI=1S/C31H37ClN2O6/c1-31(2,3)25-12-11-18-14-20(32)15-22-27(18)34(25)29(36)24(40-28(22)21-9-5-6-10-23(21)39-4)16-26(35)33-13-7-8-19(17-33)30(37)38/h5-6,9-10,14-15,19,24-25,28H,7-8,11-13,16-17H2,1-4H3,(H,37,38)/t19-,24-,25-,28-/m1/s1
InChIKeyZIBJCRGWQVJLMM-BESFBVRISA-N
XLogP5.24
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid (CID 15978659) is (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid is COc1ccccc1[C@H]1O[C@H](CC(=O)N2CCC[C@@H](C(=O)O)C2)C(=O)N2c3c(cc(Cl)cc31)CC[C@@H]2C(C)(C)C.
What is the InChIKey of (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZIBJCRGWQVJLMM-BESFBVRISA-N. The full InChI is InChI=1S/C31H37ClN2O6/c1-31(2,3)25-12-11-18-14-20(32)15-22-27(18)34(25)29(36)24(40-28(22)21-9-5-6-10-23(21)39-4)16-26(35)33-13-7-8-19(17-33)30(37)38/h5-6,9-10,14-15,19,24-25,28H,7-8,11-13,16-17H2,1-4H3,(H,37,38)/t19-,24-,25-,28-/m1/s1.
What are the key properties of (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 569.10 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2-methoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 15978659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).