1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid

C31H35ClN2O8 — CID 70237438

IUPAC1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)[C@@H]1COc2cc(Cl)cc3c2N1C(=O)[C@@H](CC(=O)N1CCC(C(=O)O)CC1)O[C@@H]3c1cccc2c1OCCO2
InChIInChI=1S/C31H35ClN2O8/c1-31(2,3)24-16-41-22-14-18(32)13-20-26(22)34(24)29(36)23(15-25(35)33-9-7-17(8-10-33)30(37)38)42-27(20)19-5-4-6-21-28(19)40-12-11-39-21/h4-6,13-14,17,23-24,27H,7-12,15-16H2,1-3H3,(H,37,38)/t23-,24+,27-/m1/s1
InChIKeyDJARCQORISHXOR-ONBPZOJHSA-N
MW599.08 g/mol
LogP4.45
Rot. Bonds4

About 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 70237438) has the molecular formula C31H35ClN2O8 and a molecular weight of 599.08 g/mol. Its IUPAC name is 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID70237438
Molecular FormulaC31H35ClN2O8
Molecular Weight599.08 g/mol
Exact Mass598.21
IUPAC Name1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)[C@@H]1COc2cc(Cl)cc3c2N1C(=O)[C@@H](CC(=O)N1CCC(C(=O)O)CC1)O[C@@H]3c1cccc2c1OCCO2
InChIInChI=1S/C31H35ClN2O8/c1-31(2,3)24-16-41-22-14-18(32)13-20-26(22)34(24)29(36)23(15-25(35)33-9-7-17(8-10-33)30(37)38)42-27(20)19-5-4-6-21-28(19)40-12-11-39-21/h4-6,13-14,17,23-24,27H,7-12,15-16H2,1-3H3,(H,37,38)/t23-,24+,27-/m1/s1
InChIKeyDJARCQORISHXOR-ONBPZOJHSA-N
XLogP4.45
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-chloro-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid
CID 70238758
2-[(2R,10S,12R)-10-(1,3-benzodioxol-4-yl)-2-tert-butyl-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetic acid
CID 70234936
1-[2-[(2S,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
CID 15978517
(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
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 70031129
2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 10160815
1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 18619528
1-[2-[(2R,10S,12R)-2-tert-butyl-10-(2,3-dimethoxyphenyl)-7-methyl-13-oxo-4-oxa-11-thia-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-3-carboxylic acid
CID 70238690
1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 67661291
1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 70029120
ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 154556286
1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 18619555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid (CID 70237438) is 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid is CC(C)(C)[C@@H]1COc2cc(Cl)cc3c2N1C(=O)[C@@H](CC(=O)N1CCC(C(=O)O)CC1)O[C@@H]3c1cccc2c1OCCO2.
What is the InChIKey of 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is DJARCQORISHXOR-ONBPZOJHSA-N. The full InChI is InChI=1S/C31H35ClN2O8/c1-31(2,3)24-16-41-22-14-18(32)13-20-26(22)34(24)29(36)23(15-25(35)33-9-7-17(8-10-33)30(37)38)42-27(20)19-5-4-6-21-28(19)40-12-11-39-21/h4-6,13-14,17,23-24,27H,7-12,15-16H2,1-3H3,(H,37,38)/t23-,24+,27-/m1/s1.
What are the key properties of 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 599.08 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,10S,12R)-2-tert-butyl-7-chloro-10-(2,3-dihydro-1,4-benzodioxin-5-yl)-13-oxo-4,11-dioxa-1-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-12-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70237438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).