(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

C34H32N6O5 — CID 118623806

IUPAC(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1
InChIInChI=1S/C34H32N6O5/c1-21-5-3-7-27-30(21)45-33(37-27)23-10-14-26(15-11-23)44-28-16-17-35-32-29(28)31(36-24-6-4-18-39(20-24)34(41)42)38-40(32)19-22-8-12-25(43-2)13-9-22/h3,5,7-17,24H,4,6,18-20H2,1-2H3,(H,36,38)(H,41,42)/t24-/m1/s1
InChIKeyLECKBPSKGBWHIA-XMMPIXPASA-N
MW604.67 g/mol
LogP6.95
Rot. Bonds8

About (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118623806) has the molecular formula C34H32N6O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118623806
Molecular FormulaC34H32N6O5
Molecular Weight604.67 g/mol
Exact Mass604.24
IUPAC Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1
InChIInChI=1S/C34H32N6O5/c1-21-5-3-7-27-30(21)45-33(37-27)23-10-14-26(15-11-23)44-28-16-17-35-32-29(28)31(36-24-6-4-18-39(20-24)34(41)42)38-40(32)19-22-8-12-25(43-2)13-9-22/h3,5,7-17,24H,4,6,18-20H2,1-2H3,(H,36,38)(H,41,42)/t24-/m1/s1
InChIKeyLECKBPSKGBWHIA-XMMPIXPASA-N
XLogP6.95
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118623806) is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]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(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is LECKBPSKGBWHIA-XMMPIXPASA-N. The full InChI is InChI=1S/C34H32N6O5/c1-21-5-3-7-27-30(21)45-33(37-27)23-10-14-26(15-11-23)44-28-16-17-35-32-29(28)31(36-24-6-4-18-39(20-24)34(41)42)38-40(32)19-22-8-12-25(43-2)13-9-22/h3,5,7-17,24H,4,6,18-20H2,1-2H3,(H,36,38)(H,41,42)/t24-/m1/s1.
What are the key properties of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 604.67 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).