tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

C35H45N9O6 — CID 123895750

IUPACtert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCCC(OC(=O)OC(C)C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cnn2C)n1
InChIInChI=1S/C35H45N9O6/c1-9-28(49-34(47)48-22(2)3)44-39-30(38-40-44)29-27(20-37-41(29)8)24-14-16-25(17-15-24)32(45)43(31-23(4)12-10-18-36-31)26-13-11-19-42(21-26)33(46)50-35(5,6)7/h10,12,14-18,20,22,26,28H,9,11,13,19,21H2,1-8H3
InChIKeyMXYSXQOLNMNVKR-UHFFFAOYSA-N
MW687.80 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 123895750) has the molecular formula C35H45N9O6 and a molecular weight of 687.80 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID123895750
Molecular FormulaC35H45N9O6
Molecular Weight687.80 g/mol
Exact Mass687.35
IUPAC Nametert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCCC(OC(=O)OC(C)C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cnn2C)n1
InChIInChI=1S/C35H45N9O6/c1-9-28(49-34(47)48-22(2)3)44-39-30(38-40-44)29-27(20-37-41(29)8)24-14-16-25(17-15-24)32(45)43(31-23(4)12-10-18-36-31)26-13-11-19-42(21-26)33(46)50-35(5,6)7/h10,12,14-18,20,22,26,28H,9,11,13,19,21H2,1-8H3
InChIKeyMXYSXQOLNMNVKR-UHFFFAOYSA-N
XLogP5.96
TPSA159.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-[5-[2-(1-ethoxycarbonyloxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 123659362
[2-methyl-1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]propyl] propan-2-yl carbonate
CID 123290309
tert-butyl piperidine-1-carboxylate;ethyl formate;4-[5-[2-(1-methoxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]-N-(3-methyl-2-pyridinyl)benzamide
CID 144733515
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469
tert-butyl (3R)-3-[(4-iodobenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532357
(3R)-2-tert-butyl-3-[(3-methyl-2-pyridinyl)-[4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]benzoyl]amino]piperidine-1-carboxylic acid
CID 118898572
tert-butyl (3R)-3-[(5-chloro-3-methyl-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 140933912
tert-butyl (3R)-3-[(3-chloro-2-pyridinyl)-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-3-methylbenzoyl]amino]piperidine-1-carboxylate
CID 140933944
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933995
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
tert-butyl (3R)-3-[(2-fluoro-4-pyrazin-2-ylbenzoyl)-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172532080
methyl 5-[(6-chloro-8-methylisoquinolin-1-yl)-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoyl]pyridine-2-carboxylate
CID 172532140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (CID 123895750) is tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is CCC(OC(=O)OC(C)C)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cnn2C)n1.
What is the InChIKey of tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is MXYSXQOLNMNVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O6/c1-9-28(49-34(47)48-22(2)3)44-39-30(38-40-44)29-27(20-37-41(29)8)24-14-16-25(17-15-24)32(45)43(31-23(4)12-10-18-36-31)26-13-11-19-42(21-26)33(46)50-35(5,6)7/h10,12,14-18,20,22,26,28H,9,11,13,19,21H2,1-8H3.
What are the key properties of tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 687.80 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-methyl-5-[2-(1-propan-2-yloxycarbonyloxypropyl)tetrazol-5-yl]pyrazol-4-yl]benzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 123895750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).