2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H22ClN3 — CID 113378870

IUPAC2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(CCl)cc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C15H22ClN3/c1-12-8-13(10-16)9-15(17-12)19-7-3-6-18-5-2-4-14(18)11-19/h8-9,14H,2-7,10-11H2,1H3
InChIKeyZWZZAJAIZQUKOW-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.80
Rot. Bonds2

About 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 113378870) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID113378870
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(CCl)cc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C15H22ClN3/c1-12-8-13(10-16)9-15(17-12)19-7-3-6-18-5-2-4-14(18)11-19/h8-9,14H,2-7,10-11H2,1H3
InChIKeyZWZZAJAIZQUKOW-UHFFFAOYSA-N
XLogP2.80
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766
[2-methyl-6-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-4-pyridinyl]methanol
CID 138033464
1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 113378837
2-[1-[4-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidin-3-yl]ethanol
CID 107228576
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-2-propylpyrimidin-4-amine
CID 80944630
4-[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-3-yl]morpholine
CID 172899302
(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56893403
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 114562594
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 80663533
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methyl-N-propylpyrimidin-2-amine
CID 80836941
[2-(azocan-1-yl)-6-methyl-4-pyridinyl]methanol
CID 113378723
2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-methylpyrimidin-2-yl]phenol
CID 137030213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 113378870) is 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cc(CCl)cc(N2CCCN3CCCC3C2)n1.
What is the InChIKey of 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ZWZZAJAIZQUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-12-8-13(10-16)9-15(17-12)19-7-3-6-18-5-2-4-14(18)11-19/h8-9,14H,2-7,10-11H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 279.81 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 113378870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).