tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate

C38H46FN7O6 — CID 156838676

IUPACtert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc2c(Oc3c(C)ccc4c3cnn4C3CCCCO3)cc(F)cc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C38H46FN7O6/c1-23-10-11-28-27(20-41-46(28)32-9-7-8-16-49-32)35(23)50-29-18-24(39)17-25-33(29)42-36(51-31-22-43(5)21-30(31)48-6)26(19-40)34(25)44-12-14-45(15-13-44)37(47)52-38(2,3)4/h10-11,17-18,20,30-32H,7-9,12-16,21-22H2,1-6H3/t30-,31-,32?/m1/s1
InChIKeyDELNTOXJNQBSGP-BDMLFTSDSA-N
MW715.83 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate (PubChem CID 156838676) has the molecular formula C38H46FN7O6 and a molecular weight of 715.83 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
PubChem CID156838676
Molecular FormulaC38H46FN7O6
Molecular Weight715.83 g/mol
Exact Mass715.35
IUPAC Nametert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc2c(Oc3c(C)ccc4c3cnn4C3CCCCO3)cc(F)cc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C38H46FN7O6/c1-23-10-11-28-27(20-41-46(28)32-9-7-8-16-49-32)35(23)50-29-18-24(39)17-25-33(29)42-36(51-31-22-43(5)21-30(31)48-6)26(19-40)34(25)44-12-14-45(15-13-44)37(47)52-38(2,3)4/h10-11,17-18,20,30-32H,7-9,12-16,21-22H2,1-6H3/t30-,31-,32?/m1/s1
InChIKeyDELNTOXJNQBSGP-BDMLFTSDSA-N
XLogP6.16
TPSA127.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(7-Methoxyquinolin-4-yl)oxyethyl]-6-(1-methylpyrazol-4-yl)-1,3-benzoxazol-2-one
CID 127031935
tert-butyl 3-[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-yl]oxyazetidine-1-carboxylate
CID 134453526
tert-butyl 3-[[6-[(8R)-7-(2,2-difluoroethyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 139374589
Tert-butyl 3-[4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-3-pyridinyl]indazole-1-carboxylate
CID 148039567
8-(1,3-Dimethylpyrazol-4-yl)-1-(3-ethoxy-5-fluoro-4-pyridinyl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one
CID 148708079
1-(3-Ethoxy-5-fluoro-4-pyridinyl)-7-methoxy-3-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 153187633
tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155430035
tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 155430059
tert-butyl 3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 155430535
tert-butyl 4-[3-cyano-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate
CID 156838680
tert-butyl 4-[3-cyano-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-8-[(5-methyl-1H-indazol-4-yl)oxy]quinolin-4-yl]piperazine-1-carboxylate
CID 156838713
tert-butyl (2S,4S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 156892159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate (CID 156838676) is tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate is CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(Oc3c(C)ccc4c3cnn4C3CCCCO3)cc(F)cc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.
What is the InChIKey of tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is DELNTOXJNQBSGP-BDMLFTSDSA-N. The full InChI is InChI=1S/C38H46FN7O6/c1-23-10-11-28-27(20-41-46(28)32-9-7-8-16-49-32)35(23)50-29-18-24(39)17-25-33(29)42-36(51-31-22-43(5)21-30(31)48-6)26(19-40)34(25)44-12-14-45(15-13-44)37(47)52-38(2,3)4/h10-11,17-18,20,30-32H,7-9,12-16,21-22H2,1-6H3/t30-,31-,32?/m1/s1.
What are the key properties of tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 715.83 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-6-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxyquinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156838676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).