1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine

C31H46N6 — CID 157208978

IUPAC1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine
SMILESC.CCCCN1CCC(Cn2ccc3cccnc32)CC1.c1cnc2c(c1)ccn2CC1CCNCC1
InChIInChI=1S/C17H25N3.C13H17N3.CH4/c1-2-3-10-19-11-6-15(7-12-19)14-20-13-8-16-5-4-9-18-17(16)20;1-2-12-5-9-16(13(12)15-6-1)10-11-3-7-14-8-4-11;/h4-5,8-9,13,15H,2-3,6-7,10-12,14H2,1H3;1-2,5-6,9,11,14H,3-4,7-8,10H2;1H4
InChIKeyARRDSRKAGUERAJ-UHFFFAOYSA-N
MW502.75 g/mol
LogP6.22
Rot. Bonds7

About 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine

1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine (PubChem CID 157208978) has the molecular formula C31H46N6 and a molecular weight of 502.75 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine
PubChem CID157208978
Molecular FormulaC31H46N6
Molecular Weight502.75 g/mol
Exact Mass502.38
IUPAC Name1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine
SMILESC.CCCCN1CCC(Cn2ccc3cccnc32)CC1.c1cnc2c(c1)ccn2CC1CCNCC1
InChIInChI=1S/C17H25N3.C13H17N3.CH4/c1-2-3-10-19-11-6-15(7-12-19)14-20-13-8-16-5-4-9-18-17(16)20;1-2-12-5-9-16(13(12)15-6-1)10-11-3-7-14-8-4-11;/h4-5,8-9,13,15H,2-3,6-7,10-12,14H2,1H3;1-2,5-6,9,11,14H,3-4,7-8,10H2;1H4
InChIKeyARRDSRKAGUERAJ-UHFFFAOYSA-N
XLogP6.22
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646631
9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
3-(cyclopropylmethyl)-N-(5-imidazo[1,2-a]pyrimidin-3-yl-2-pyridinyl)-7-methylimidazo[4,5-b]pyridin-5-amine
CID 122688198
5-(2-amino-4-pyridinyl)-N-benzyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283795
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646636
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646642
8-(4-methylcyclohexyl)-N-(6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654461
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 10697258
7-(pyridin-2-yl)-N-m-tolyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11185701

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine (CID 157208978) is 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine is C.CCCCN1CCC(Cn2ccc3cccnc32)CC1.c1cnc2c(c1)ccn2CC1CCNCC1.
What is the InChIKey of 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is ARRDSRKAGUERAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.C13H17N3.CH4/c1-2-3-10-19-11-6-15(7-12-19)14-20-13-8-16-5-4-9-18-17(16)20;1-2-12-5-9-16(13(12)15-6-1)10-11-3-7-14-8-4-11;/h4-5,8-9,13,15H,2-3,6-7,10-12,14H2,1H3;1-2,5-6,9,11,14H,3-4,7-8,10H2;1H4.
What are the key properties of 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine?
1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 502.75 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylpiperidin-4-yl)methyl]pyrrolo[2,3-b]pyridine;methane;1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157208978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).