tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H31N5O2 — CID 162749502

IUPACtert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCN(c2cnc3[nH]cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1
InChIInChI=1S/C22H31N5O2/c1-22(2,3)29-21(28)27-7-5-16(6-8-27)19-15-24-20-18(19)13-17(14-23-20)26-11-9-25(4)10-12-26/h5,13-15H,6-12H2,1-4H3,(H,23,24)
InChIKeyBIGZVDIBPUOZLW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162749502) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162749502
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nametert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCN(c2cnc3[nH]cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1
InChIInChI=1S/C22H31N5O2/c1-22(2,3)29-21(28)27-7-5-16(6-8-27)19-15-24-20-18(19)13-17(14-23-20)26-11-9-25(4)10-12-26/h5,13-15H,6-12H2,1-4H3,(H,23,24)
InChIKeyBIGZVDIBPUOZLW-UHFFFAOYSA-N
XLogP3.34
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749434
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602791
tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122603059
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
tert-butyl 4-[5-(4,4-dimethyl-1,4-azasilinan-1-yl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176869251
tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162202100
tert-butyl 4-(5-bromo-7-carbamoyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59600656
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
4-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141415793
tert-butyl 4-(5-bromo-4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59854562
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162749502) is tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCN(c2cnc3[nH]cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BIGZVDIBPUOZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-22(2,3)29-21(28)27-7-5-16(6-8-27)19-15-24-20-18(19)13-17(14-23-20)26-11-9-25(4)10-12-26/h5,13-15H,6-12H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162749502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).