1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid

C31H36N4O5 — CID 11599175

IUPAC1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)NC3(C(=O)O)CCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIInChI=1S/C31H36N4O5/c1-19-15-20(2)26(21(3)16-19)34-30(39)33-25-17-23(22-9-11-24(40-4)12-10-22)18-32-27(25)28(36)35-31(29(37)38)13-7-5-6-8-14-31/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,35,36)(H,37,38)(H2,33,34,39)
InChIKeyDOSQZRBGCDETIX-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.23
Rot. Bonds7

About 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid

1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 11599175) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid
PubChem CID11599175
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)NC3(C(=O)O)CCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIInChI=1S/C31H36N4O5/c1-19-15-20(2)26(21(3)16-19)34-30(39)33-25-17-23(22-9-11-24(40-4)12-10-22)18-32-27(25)28(36)35-31(29(37)38)13-7-5-6-8-14-31/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,35,36)(H,37,38)(H2,33,34,39)
InChIKeyDOSQZRBGCDETIX-UHFFFAOYSA-N
XLogP6.23
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-(4-{[3-(4-methoxy-phenyl)-pyridine-2-carbonyl]-amino}-phenyl)-propionic acid
CID 44376358
N-{2-[3-(2,6-Diisopropyl-phenyl)-ureido]-1-methyl-1-pyridin-2-yl-ethyl}-4-methoxy-benzamide
CID 10323227
(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
CID 53484071
(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534760
(2S)-1-[5-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534761
2-[[6-(3-Methoxyphenyl)-5-methylpyridin-3-yl]amino]-5-(trifluoromethyl)benzoic acid
CID 25187569
2-[[6-(3-Methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187570
2-[[6-(2-Fluoro-5-methoxyphenyl)-4-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187850
2-[[6-(3-Ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847601
2-[[6-(3-Methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847896
2-[[6-(5-Fluoro-2-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 57479023
(4aR)-9-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884221

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid (CID 11599175) is 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid is COc1ccc(-c2cnc(C(=O)NC3(C(=O)O)CCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is DOSQZRBGCDETIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-19-15-20(2)26(21(3)16-19)34-30(39)33-25-17-23(22-9-11-24(40-4)12-10-22)18-32-27(25)28(36)35-31(29(37)38)13-7-5-6-8-14-31/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,35,36)(H,37,38)(H2,33,34,39).
What are the key properties of 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid?
1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 11599175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).