(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

C34H31N7O5S — CID 118623774

IUPAC(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)ccnc32)cc1
InChIInChI=1S/C34H31N7O5S/c1-45-24-12-8-21(9-13-24)19-41-31-29(30(39-41)36-23-5-4-18-40(20-23)34(43)44)27(16-17-35-31)46-25-14-10-22(11-15-25)32(42)38-33-37-26-6-2-3-7-28(26)47-33/h2-3,6-17,23H,4-5,18-20H2,1H3,(H,36,39)(H,43,44)(H,37,38,42)/t23-/m1/s1
InChIKeyQRRXLEKHQUVUIM-HSZRJFAPSA-N
MW649.73 g/mol
LogP6.70
Rot. Bonds9

About (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118623774) has the molecular formula C34H31N7O5S and a molecular weight of 649.73 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118623774
Molecular FormulaC34H31N7O5S
Molecular Weight649.73 g/mol
Exact Mass649.21
IUPAC Name(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)ccnc32)cc1
InChIInChI=1S/C34H31N7O5S/c1-45-24-12-8-21(9-13-24)19-41-31-29(30(39-41)36-23-5-4-18-40(20-23)34(43)44)27(16-17-35-31)46-25-14-10-22(11-15-25)32(42)38-33-37-26-6-2-3-7-28(26)47-33/h2-3,6-17,23H,4-5,18-20H2,1H3,(H,36,39)(H,43,44)(H,37,38,42)/t23-/m1/s1
InChIKeyQRRXLEKHQUVUIM-HSZRJFAPSA-N
XLogP6.70
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

CID 46701726
CID 46701726
CID 46836305
CID 46836305
CID 46837053
CID 46837053
CID 46836244
CID 46836244
CID 3593387
CID 3593387
CID 118623151
CID 118623151
CID 118623157
CID 118623157
CID 118623242
CID 118623242
CID 118623383
CID 118623383
CID 118623384
CID 118623384
CID 118623417
CID 118623417
CID 118623458
CID 118623458

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118623774) is (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is QRRXLEKHQUVUIM-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H31N7O5S/c1-45-24-12-8-21(9-13-24)19-41-31-29(30(39-41)36-23-5-4-18-40(20-23)34(43)44)27(16-17-35-31)46-25-14-10-22(11-15-25)32(42)38-33-37-26-6-2-3-7-28(26)47-33/h2-3,6-17,23H,4-5,18-20H2,1H3,(H,36,39)(H,43,44)(H,37,38,42)/t23-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 649.73 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).