tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate

C45H45N5O4 — CID 67419440

IUPACtert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(C(=O)Nc2ccc3c(-c4ccnc(C5CC5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C45H45N5O4/c1-43(2,3)54-42(52)49-27-25-44(30-49,53-4)41(51)47-36-22-23-37-39(29-36)50(48-40(37)32-24-26-46-38(28-32)31-20-21-31)45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,22-24,26,28-29,31H,20-21,25,27,30H2,1-4H3,(H,47,51)
InChIKeyNPZCSEDXMQSFBQ-UHFFFAOYSA-N
MW719.89 g/mol
LogP8.78
Rot. Bonds9

About tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate

tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate (PubChem CID 67419440) has the molecular formula C45H45N5O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate
PubChem CID67419440
Molecular FormulaC45H45N5O4
Molecular Weight719.89 g/mol
Exact Mass719.35
IUPAC Nametert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1(C(=O)Nc2ccc3c(-c4ccnc(C5CC5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C45H45N5O4/c1-43(2,3)54-42(52)49-27-25-44(30-49,53-4)41(51)47-36-22-23-37-39(29-36)50(48-40(37)32-24-26-46-38(28-32)31-20-21-31)45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,22-24,26,28-29,31H,20-21,25,27,30H2,1-4H3,(H,47,51)
InChIKeyNPZCSEDXMQSFBQ-UHFFFAOYSA-N
XLogP8.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67346282
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 4-[(3-tert-butylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 86635224
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
tert-butyl 4-(methylcarbamoyl)-4-phenoxypiperidine-1-carboxylate
CID 118515441
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 169208507
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[2-(2-cyclopropyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carboxylate
CID 134330040
tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66852973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate (CID 67419440) is tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate is COC1(C(=O)Nc2ccc3c(-c4ccnc(C5CC5)c4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is NPZCSEDXMQSFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N5O4/c1-43(2,3)54-42(52)49-27-25-44(30-49,53-4)41(51)47-36-22-23-37-39(29-36)50(48-40(37)32-24-26-46-38(28-32)31-20-21-31)45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-19,22-24,26,28-29,31H,20-21,25,27,30H2,1-4H3,(H,47,51).
What are the key properties of tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 719.89 g/mol, XLogP of 8.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67419440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).