tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate

C29H42BrN3O4 — CID 177285111

IUPACtert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(Br)c1C1CC1COCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H42BrN3O4/c1-19-14-24-23(16-31-33(24)25-9-5-6-12-36-25)27(30)26(19)22-15-21(22)18-35-13-10-20-8-7-11-32(17-20)28(34)37-29(2,3)4/h14,16,20-22,25H,5-13,15,17-18H2,1-4H3/t20-,21?,22?,25?/m0/s1
InChIKeyWMAKFOBIFLXHSS-FVKNEOPFSA-N
MW576.58 g/mol
LogP6.96
Rot. Bonds7

About tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 177285111) has the molecular formula C29H42BrN3O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
PubChem CID177285111
Molecular FormulaC29H42BrN3O4
Molecular Weight576.58 g/mol
Exact Mass575.24
IUPAC Nametert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(Br)c1C1CC1COCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H42BrN3O4/c1-19-14-24-23(16-31-33(24)25-9-5-6-12-36-25)27(30)26(19)22-15-21(22)18-35-13-10-20-8-7-11-32(17-20)28(34)37-29(2,3)4/h14,16,20-22,25H,5-13,15,17-18H2,1-4H3/t20-,21?,22?,25?/m0/s1
InChIKeyWMAKFOBIFLXHSS-FVKNEOPFSA-N
XLogP6.96
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
CID 171613105
tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
CID 171613149
tert-butyl 6-[2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethoxycarbonylamino]-6-methyl-1,4-oxazepane-4-carboxylate
CID 177330570
tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 171613473
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 171613116
2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid
CID 171613305
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
CID 171613708
tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 171613551
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate
CID 171613391

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate (CID 177285111) is tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C1CC1COCC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is WMAKFOBIFLXHSS-FVKNEOPFSA-N. The full InChI is InChI=1S/C29H42BrN3O4/c1-19-14-24-23(16-31-33(24)25-9-5-6-12-36-25)27(30)26(19)22-15-21(22)18-35-13-10-20-8-7-11-32(17-20)28(34)37-29(2,3)4/h14,16,20-22,25H,5-13,15,17-18H2,1-4H3/t20-,21?,22?,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 576.58 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 177285111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).