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

C40H48BrN7O6 — CID 177195394

IUPACtert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncc(Br)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C40H48BrN7O6/c1-24-11-14-31-29(21-44-48(31)34-10-8-9-17-52-34)36(24)53-38-35-28(19-33(45-38)47-16-15-26(23-47)46(5)39(49)54-40(2,3)4)30(41)22-43-37(35)42-20-25-12-13-27(50-6)18-32(25)51-7/h11-14,18-19,21-22,26,34H,8-10,15-17,20,23H2,1-7H3,(H,42,43)/t26-,34?/m1/s1
InChIKeySDMJAVSYQYQJRD-URAFEBPUSA-N
MW802.77 g/mol
LogP8.62
Rot. Bonds10

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

tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 177195394) has the molecular formula C40H48BrN7O6 and a molecular weight of 802.77 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID177195394
Molecular FormulaC40H48BrN7O6
Molecular Weight802.77 g/mol
Exact Mass801.28
IUPAC Nametert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncc(Br)c3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C40H48BrN7O6/c1-24-11-14-31-29(21-44-48(31)34-10-8-9-17-52-34)36(24)53-38-35-28(19-33(45-38)47-16-15-26(23-47)46(5)39(49)54-40(2,3)4)30(41)22-43-37(35)42-20-25-12-13-27(50-6)18-32(25)51-7/h11-14,18-19,21-22,26,34H,8-10,15-17,20,23H2,1-7H3,(H,42,43)/t26-,34?/m1/s1
InChIKeySDMJAVSYQYQJRD-URAFEBPUSA-N
XLogP8.62
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.77
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749866
tert-butyl N-[1-[6-(7-fluoro-6-methoxy-2-methylindazol-5-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
CID 162433546
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 3-[3-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 90311692
(R)-tert-butyl 3-(3-bromo-4-((2,4-dimethoxybenzyl)amino)-1H-pyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
CID 90311693
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
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 (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-iodo-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 177195394) is tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(CNc2ncc(Br)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-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SDMJAVSYQYQJRD-URAFEBPUSA-N. The full InChI is InChI=1S/C40H48BrN7O6/c1-24-11-14-31-29(21-44-48(31)34-10-8-9-17-52-34)36(24)53-38-35-28(19-33(45-38)47-16-15-26(23-47)46(5)39(49)54-40(2,3)4)30(41)22-43-37(35)42-20-25-12-13-27(50-6)18-32(25)51-7/h11-14,18-19,21-22,26,34H,8-10,15-17,20,23H2,1-7H3,(H,42,43)/t26-,34?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 802.77 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-1-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-2,7-naphthyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177195394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).