2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine

C110H125N15O10 — CID 159764109

IUPAC2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1
InChIInChI=1S/5C22H25N3O2/c5*1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18/h5*3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3
InChIKeyNFGUTZZGSVNVMI-UHFFFAOYSA-N
MW1817.30 g/mol
LogP21.21
Rot. Bonds15

About 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine

2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine (PubChem CID 159764109) has the molecular formula C110H125N15O10 and a molecular weight of 1817.30 g/mol. Its IUPAC name is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
PubChem CID159764109
Molecular FormulaC110H125N15O10
Molecular Weight1817.30 g/mol
Exact Mass1815.97
IUPAC Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1
InChIInChI=1S/5C22H25N3O2/c5*1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18/h5*3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3
InChIKeyNFGUTZZGSVNVMI-UHFFFAOYSA-N
XLogP21.21
TPSA197.60 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.30
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-3-fluoro-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-2-(2-fluorophenyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-2-(2-methylphenyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-2-pyridin-4-yl-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-4-pyrrolo[3,2-c]pyridin-1-yl-2-[2-(trifluoromethyl)phenyl]quinoline
CID 157707312
2-(1,3-Benzodioxol-5-yl)-3-fluoro-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-2-(2-fluorophenyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-2-(2-methylphenyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-2-phenyl-4-pyrrolo[3,2-c]pyridin-1-ylquinoline;3-fluoro-4-pyrrolo[3,2-c]pyridin-1-yl-2-[2-(trifluoromethyl)phenyl]quinoline
CID 162044234
3-Methoxypyrido[2',3':4,5]pyrrolo[1,2-f]phenanthridine
CID 139192364
2-(1,3-Benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine
CID 126614081
2-[1-[1-(1,3-Benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
CID 135137537
2-[1-[1-(1,3-Benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine;sulfane
CID 142375447
2,4-bis[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,5-bis[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pentan-3-one
CID 150377033
5-[2,4,6-Tris(3,6-dimethoxycarbazol-9-yl)-3,5-bis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 155141366
4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline
CID 157070001
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-methylcyclohexan-1-amine;bis(N-benzyl-4-tert-butyl-N-methylcyclohexan-1-amine);4-tert-butyl-N-methyl-N-(1-pyridin-2-ylethyl)cyclohexan-1-amine;4-tert-butyl-N-methyl-N-(1-pyridin-3-ylethyl)cyclohexan-1-amine;4-tert-butyl-N-methyl-N-(pyridin-2-ylmethyl)cyclohexan-1-amine;4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine;1,2-dimethoxyethane;ethane
CID 157118464
CID 157413296
CID 157413296
1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-1-(2-phenyl-2,3-dihydroindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;(E)-10-(6-phenyl-[1,3]dioxolo[4,5-f]indol-5-yl)-1-pyridin-3-yldec-1-en-3-one;10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one;(E)-1-(2-phenylindol-1-yl)-10-pyridin-3-yldec-9-ene-1,8-dione;(E)-10-(2-phenylindol-1-yl)-1-pyridin-3-yldec-1-en-3-one
CID 157683750

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine (CID 159764109) is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine is CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.
What is the InChIKey of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
The InChIKey is NFGUTZZGSVNVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H25N3O2/c5*1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18/h5*3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3.
What are the key properties of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine has a molecular weight of 1817.30 g/mol, XLogP of 21.21, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159764109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).