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

C35H49N9O6 — CID 144733515

IUPACtert-butyl piperidine-1-carboxylate;ethyl formate;4-[5-[2-(1-methoxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]-N-(3-methyl-2-pyridinyl)benzamide
SMILESCC(C)(C)OC(=O)N1CCCCC1.CCC(OC)n1nnc(-c2c(-c3ccc(C(=O)Nc4ncccc4C)cc3)cnn2C)n1.CCOC=O
InChIInChI=1S/C22H24N8O2.C10H19NO2.C3H6O2/c1-5-18(32-4)30-27-21(26-28-30)19-17(13-24-29(19)3)15-8-10-16(11-9-15)22(31)25-20-14(2)7-6-12-23-20;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-5-3-4/h6-13,18H,5H2,1-4H3,(H,23,25,31);4-8H2,1-3H3;3H,2H2,1H3
InChIKeyACTXCTPIXCYPEJ-UHFFFAOYSA-N
MW691.83 g/mol
LogP5.84
Rot. Bonds9

About 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

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 (PubChem CID 144733515) has the molecular formula C35H49N9O6 and a molecular weight of 691.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl piperidine-1-carboxylate;ethyl formate;4-[5-[2-(1-methoxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]-N-(3-methyl-2-pyridinyl)benzamide
PubChem CID144733515
Molecular FormulaC35H49N9O6
Molecular Weight691.83 g/mol
Exact Mass691.38
IUPAC Nametert-butyl piperidine-1-carboxylate;ethyl formate;4-[5-[2-(1-methoxypropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]-N-(3-methyl-2-pyridinyl)benzamide
SMILESCC(C)(C)OC(=O)N1CCCCC1.CCC(OC)n1nnc(-c2c(-c3ccc(C(=O)Nc4ncccc4C)cc3)cnn2C)n1.CCOC=O
InChIInChI=1S/C22H24N8O2.C10H19NO2.C3H6O2/c1-5-18(32-4)30-27-21(26-28-30)19-17(13-24-29(19)3)15-8-10-16(11-9-15)22(31)25-20-14(2)7-6-12-23-20;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-5-3-4/h6-13,18H,5H2,1-4H3,(H,23,25,31);4-8H2,1-3H3;3H,2H2,1H3
InChIKeyACTXCTPIXCYPEJ-UHFFFAOYSA-N
XLogP5.84
TPSA168.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(1-methoxy-2-methylpropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]-N-(3-methyl-2-pyridinyl)benzamide
CID 144733464
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
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
[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate
CID 145059240
4-[(E)-3,3-dimethylbut-1-enyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 11403664
tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 71476793
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
tert-butyl (3R)-3-[[3-[2-[4-(5-cyano-1-methylpyrazol-4-yl)phenyl]ethenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 152648484
tert-butyl piperidine-1-carboxylate;1H-pyrrole-2-carbaldehyde
CID 175496203
4-ethoxy-3-methoxy-N-(3-methyl-2-pyridinyl)benzamide
CID 25344175
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 87898685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCCC1.CCC(OC)n1nnc(-c2c(-c3ccc(C(=O)Nc4ncccc4C)cc3)cnn2C)n1.CCOC=O.
What is the InChIKey of 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?
The InChIKey is ACTXCTPIXCYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2.C10H19NO2.C3H6O2/c1-5-18(32-4)30-27-21(26-28-30)19-17(13-24-29(19)3)15-8-10-16(11-9-15)22(31)25-20-14(2)7-6-12-23-20;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-5-3-4/h6-13,18H,5H2,1-4H3,(H,23,25,31);4-8H2,1-3H3;3H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 691.83 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144733515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).