tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C37H41N5O5 — CID 142515995

IUPACtert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C37H41N5O5/c1-37(2,3)47-36(43)41-21-18-27(19-22-41)42-31-17-20-38-35(39-24-26-13-16-30(44-4)23-32(26)45-5)33(31)34(40-42)25-11-14-29(15-12-25)46-28-9-7-6-8-10-28/h6-17,20,23,27H,18-19,21-22,24H2,1-5H3,(H,38,39)
InChIKeyACIALIFLJKZLHF-UHFFFAOYSA-N
MW635.77 g/mol
LogP8.09
Rot. Bonds9

About tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 142515995) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID142515995
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Nametert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C37H41N5O5/c1-37(2,3)47-36(43)41-21-18-27(19-22-41)42-31-17-20-38-35(39-24-26-13-16-30(44-4)23-32(26)45-5)33(31)34(40-42)25-11-14-29(15-12-25)46-28-9-7-6-8-10-28/h6-17,20,23,27H,18-19,21-22,24H2,1-5H3,(H,38,39)
InChIKeyACIALIFLJKZLHF-UHFFFAOYSA-N
XLogP8.09
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
CID 142749837
(3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 146524158
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
CID 143001406
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl 3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 130247405
tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate
CID 168934423
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
CID 90311635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 142515995) is tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is ACIALIFLJKZLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-37(2,3)47-36(43)41-21-18-27(19-22-41)42-31-17-20-38-35(39-24-26-13-16-30(44-4)23-32(26)45-5)33(31)34(40-42)25-11-14-29(15-12-25)46-28-9-7-6-8-10-28/h6-17,20,23,27H,18-19,21-22,24H2,1-5H3,(H,38,39).
What are the key properties of tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 635.77 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).