6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine

C18H21N5 — CID 56886048

IUPAC6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cc(CN2CCCN(c3ccc4cc[nH]c4n3)CC2)ccn1
InChIInChI=1S/C18H21N5/c1-10-22(14-15-4-7-19-8-5-15)12-13-23(11-1)17-3-2-16-6-9-20-18(16)21-17/h2-9H,1,10-14H2,(H,20,21)
InChIKeyHTFYAPNUJFSRLC-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.67
Rot. Bonds3

About 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine

6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 56886048) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID56886048
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cc(CN2CCCN(c3ccc4cc[nH]c4n3)CC2)ccn1
InChIInChI=1S/C18H21N5/c1-10-22(14-15-4-7-19-8-5-15)12-13-23(11-1)17-3-2-16-6-9-20-18(16)21-17/h2-9H,1,10-14H2,(H,20,21)
InChIKeyHTFYAPNUJFSRLC-UHFFFAOYSA-N
XLogP2.67
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
6-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine
CID 68568912
2-methyl-4-piperidin-1-yl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 166605105
6-(4-cyclopentylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 141174943
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053951
4-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 75450338
N,N-dimethyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridazin-3-amine
CID 154583206
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 56896281
4-(imidazol-1-ylmethyl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-ol
CID 56918925

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine (CID 56886048) is 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine is c1cc(CN2CCCN(c3ccc4cc[nH]c4n3)CC2)ccn1.
What is the InChIKey of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HTFYAPNUJFSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-10-22(14-15-4-7-19-8-5-15)12-13-23(11-1)17-3-2-16-6-9-20-18(16)21-17/h2-9H,1,10-14H2,(H,20,21).
What are the key properties of 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine?
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 307.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 56886048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).