2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole

C16H14ClN5 — CID 142896639

IUPAC2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole
SMILESClCc1nc2cccnc2n1Cc1nc2c([nH]1)=CC=CCC=2
InChIInChI=1S/C16H14ClN5/c17-9-15-21-13-7-4-8-18-16(13)22(15)10-14-19-11-5-2-1-3-6-12(11)20-14/h1-2,4-8H,3,9-10H2,(H,19,20)
InChIKeyKZHVFSSLGZCBDB-UHFFFAOYSA-N
MW311.78 g/mol
LogP1.46
Rot. Bonds3

About 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole

2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole (PubChem CID 142896639) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole.

Molecular Properties

Compound Name2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole
PubChem CID142896639
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC Name2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole
SMILESClCc1nc2cccnc2n1Cc1nc2c([nH]1)=CC=CCC=2
InChIInChI=1S/C16H14ClN5/c17-9-15-21-13-7-4-8-18-16(13)22(15)10-14-19-11-5-2-1-3-6-12(11)20-14/h1-2,4-8H,3,9-10H2,(H,19,20)
InChIKeyKZHVFSSLGZCBDB-UHFFFAOYSA-N
XLogP1.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-[(2,6-dichlorophenyl)methyl]imidazo[4,5-b]pyridine
CID 71646538
4-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382615
2-(chloromethyl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridine
CID 69065688
3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2-oxazole
CID 81178423
2-(chloromethyl)-3-[(3-ethyl-2-pyridinyl)methyl]imidazo[4,5-b]pyridine
CID 82741938
2-(chloromethyl)-3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridine
CID 71648916
N-[2-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79294605
2-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]imidazo[4,5-b]pyridine
CID 79294366
3-[2-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 114186561
2-(chloromethyl)-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79294526
5-[[2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 79294247
2-(chloromethyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 103008727

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole?
The IUPAC name of 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole (CID 142896639) is 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole.
What is the SMILES notation for 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole?
The canonical SMILES for 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole is ClCc1nc2cccnc2n1Cc1nc2c([nH]1)=CC=CCC=2.
What is the InChIKey of 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole?
The InChIKey is KZHVFSSLGZCBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5/c17-9-15-21-13-7-4-8-18-16(13)22(15)10-14-19-11-5-2-1-3-6-12(11)20-14/h1-2,4-8H,3,9-10H2,(H,19,20).
What are the key properties of 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole?
2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole has a molecular weight of 311.78 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3,7-dihydrocyclohepta[d]imidazole is sourced from PubChem (CID 142896639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).