tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate

C22H33N3O3 — CID 67536294

IUPACtert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCOCCCc1cnc(C)c2cc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C22H33N3O3/c1-15-18-12-19(24-20(18)16(13-23-15)9-7-11-27-5)17-8-6-10-25(14-17)21(26)28-22(2,3)4/h12-13,17,24H,6-11,14H2,1-5H3/t17-/m1/s1
InChIKeyCSZPMYDLGMBYTM-QGZVFWFLSA-N
MW387.52 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 67536294) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID67536294
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCOCCCc1cnc(C)c2cc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C22H33N3O3/c1-15-18-12-19(24-20(18)16(13-23-15)9-7-11-27-5)17-8-6-10-25(14-17)21(26)28-22(2,3)4/h12-13,17,24H,6-11,14H2,1-5H3/t17-/m1/s1
InChIKeyCSZPMYDLGMBYTM-QGZVFWFLSA-N
XLogP4.56
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-2-yl)piperidine-1-carboxylate
CID 163321047
tert-butyl 3-[7-(2-methoxy-4,6-dimethylphenyl)-4-oxo-1H-1,8-naphthyridin-2-yl]piperidine-1-carboxylate
CID 171085746
tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
CID 66785841
tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
CID 137137137
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 95387218

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate (CID 67536294) is tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate is COCCCc1cnc(C)c2cc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]c12.
What is the InChIKey of tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is CSZPMYDLGMBYTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-15-18-12-19(24-20(18)16(13-23-15)9-7-11-27-5)17-8-6-10-25(14-17)21(26)28-22(2,3)4/h12-13,17,24H,6-11,14H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-(3-methoxypropyl)-4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67536294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).