tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

C45H47N5O5 — CID 67346282

IUPACtert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC1(C(=O)Nc2ccc3c(c2)c(-c2ccnc(OC(C)C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C45H47N5O5/c1-31(2)54-39-28-32(24-26-46-39)40-37-29-36(47-41(51)44(53-6)25-27-49(30-44)42(52)55-43(3,4)5)22-23-38(37)50(48-40)45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-24,26,28-29,31H,25,27,30H2,1-6H3,(H,47,51)
InChIKeyZMNXEQYVVBVHSV-UHFFFAOYSA-N
MW737.90 g/mol
LogP8.69
Rot. Bonds10

About tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67346282) has the molecular formula C45H47N5O5 and a molecular weight of 737.90 g/mol. Its IUPAC name is tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67346282
Molecular FormulaC45H47N5O5
Molecular Weight737.90 g/mol
Exact Mass737.36
IUPAC Nametert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC1(C(=O)Nc2ccc3c(c2)c(-c2ccnc(OC(C)C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C45H47N5O5/c1-31(2)54-39-28-32(24-26-46-39)40-37-29-36(47-41(51)44(53-6)25-27-49(30-44)42(52)55-43(3,4)5)22-23-38(37)50(48-40)45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-24,26,28-29,31H,25,27,30H2,1-6H3,(H,47,51)
InChIKeyZMNXEQYVVBVHSV-UHFFFAOYSA-N
XLogP8.69
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 158465968
tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate
CID 67419440
tert-butyl 4-[(3-tert-butylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 86635224
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 169208507
tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide
CID 169208146
(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
CID 7647391
tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 67996854
tert-butyl 7-(2-methoxy-4-pyridinyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 135301753
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441
tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 67346282) is tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is COC1(C(=O)Nc2ccc3c(c2)c(-c2ccnc(OC(C)C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZMNXEQYVVBVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O5/c1-31(2)54-39-28-32(24-26-46-39)40-37-29-36(47-41(51)44(53-6)25-27-49(30-44)42(52)55-43(3,4)5)22-23-38(37)50(48-40)45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-24,26,28-29,31H,25,27,30H2,1-6H3,(H,47,51).
What are the key properties of tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 737.90 g/mol, XLogP of 8.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67346282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).