tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C39H45BrN6O5 — CID 137411883

IUPACtert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc(Br)c3c2c(C2=CC(C)=C(C(=O)Nc4ccccc4)CC2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C39H45BrN6O5/c1-24-19-25(15-17-30(24)37(47)43-27-11-8-7-9-12-27)34-33-35(46(44-34)28-13-10-18-45(23-28)38(48)51-39(2,3)4)31(40)22-42-36(33)41-21-26-14-16-29(49-5)20-32(26)50-6/h7-9,11-12,14,16,19-20,22,28H,10,13,15,17-18,21,23H2,1-6H3,(H,41,42)(H,43,47)/t28-/m1/s1
InChIKeyKOIPFCNVWADFSX-MUUNZHRXSA-N
MW757.73 g/mol
LogP8.53
Rot. Bonds9

About tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137411883) has the molecular formula C39H45BrN6O5 and a molecular weight of 757.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID137411883
Molecular FormulaC39H45BrN6O5
Molecular Weight757.73 g/mol
Exact Mass756.26
IUPAC Nametert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc(Br)c3c2c(C2=CC(C)=C(C(=O)Nc4ccccc4)CC2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C39H45BrN6O5/c1-24-19-25(15-17-30(24)37(47)43-27-11-8-7-9-12-27)34-33-35(46(44-34)28-13-10-18-45(23-28)38(48)51-39(2,3)4)31(40)22-42-36(33)41-21-26-14-16-29(49-5)20-32(26)50-6/h7-9,11-12,14,16,19-20,22,28H,10,13,15,17-18,21,23H2,1-6H3,(H,41,42)(H,43,47)/t28-/m1/s1
InChIKeyKOIPFCNVWADFSX-MUUNZHRXSA-N
XLogP8.53
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.73
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137411883) is tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2ncc(Br)c3c2c(C2=CC(C)=C(C(=O)Nc4ccccc4)CC2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is KOIPFCNVWADFSX-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H45BrN6O5/c1-24-19-25(15-17-30(24)37(47)43-27-11-8-7-9-12-27)34-33-35(46(44-34)28-13-10-18-45(23-28)38(48)51-39(2,3)4)31(40)22-42-36(33)41-21-26-14-16-29(49-5)20-32(26)50-6/h7-9,11-12,14,16,19-20,22,28H,10,13,15,17-18,21,23H2,1-6H3,(H,41,42)(H,43,47)/t28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 757.73 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-bromo-4-[(2,4-dimethoxyphenyl)methylamino]-3-[3-methyl-4-(phenylcarbamoyl)cyclohexa-1,3-dien-1-yl]pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137411883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).