tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

C43H51N9O6S — CID 177195445

IUPACtert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C43H51N9O6S/c1-25-12-15-33-32(23-46-52(33)36-11-9-10-18-56-36)38(25)57-40-37-30(20-35(47-40)51-17-16-28(24-51)50(6)42(53)58-43(3,4)5)31(41-49-48-26(2)59-41)22-45-39(37)44-21-27-13-14-29(54-7)19-34(27)55-8/h12-15,19-20,22-23,28,36H,9-11,16-18,21,24H2,1-8H3,(H,44,45)/t28-,36?/m1/s1
InChIKeyXCJHHJLSMDXLGT-CVDXLTRCSA-N
MW822.00 g/mol
LogP8.68
Rot. Bonds11

About tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 177195445) has the molecular formula C43H51N9O6S and a molecular weight of 822.00 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID177195445
Molecular FormulaC43H51N9O6S
Molecular Weight822.00 g/mol
Exact Mass821.37
IUPAC Nametert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C43H51N9O6S/c1-25-12-15-33-32(23-46-52(33)36-11-9-10-18-56-36)38(25)57-40-37-30(20-35(47-40)51-17-16-28(24-51)50(6)42(53)58-43(3,4)5)31(41-49-48-26(2)59-41)22-45-39(37)44-21-27-13-14-29(54-7)19-34(27)55-8/h12-15,19-20,22-23,28,36H,9-11,16-18,21,24H2,1-8H3,(H,44,45)/t28-,36?/m1/s1
InChIKeyXCJHHJLSMDXLGT-CVDXLTRCSA-N
XLogP8.68
TPSA151.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.00
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

Tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 164960395
tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 177195454
7-N-(3,6-difluoro-2-pyridinyl)-4-N-[(2,4-dimethoxyphenyl)methyl]-5-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidine-4,7-diamine
CID 177195661
Tert-butyl 2-[1-[3-(4-cyclohexa-1,5-dien-1-yloxycyclohexa-1,5-dien-1-yl)-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]ethyl]-4-ethylpyrrolidine-1-carboxylate
CID 137412108
Tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142515995
tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142516050
Tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)-7-phenylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749881
Tert-butyl 6-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 142749903
Tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749956
Tert-butyl 3-[7-benzyl-4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749981
(3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 146524168
3-[4-[(2,4-Dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 146524172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 177195445) is tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is XCJHHJLSMDXLGT-CVDXLTRCSA-N. The full InChI is InChI=1S/C43H51N9O6S/c1-25-12-15-33-32(23-46-52(33)36-11-9-10-18-56-36)38(25)57-40-37-30(20-35(47-40)51-17-16-28(24-51)50(6)42(53)58-43(3,4)5)31(41-49-48-26(2)59-41)22-45-39(37)44-21-27-13-14-29(54-7)19-34(27)55-8/h12-15,19-20,22-23,28,36H,9-11,16-18,21,24H2,1-8H3,(H,44,45)/t28-,36?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 822.00 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177195445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).