(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine

C12H20N4 — CID 97389285

IUPAC(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine
SMILESc1cn2c(n1)CNC[C@@H](CN1CCCC1)C2
InChIInChI=1S/C12H20N4/c1-2-5-15(4-1)9-11-7-13-8-12-14-3-6-16(12)10-11/h3,6,11,13H,1-2,4-5,7-10H2/t11-/m0/s1
InChIKeyIWOPLAJLHFLLBG-NSHDSACASA-N
MW220.32 g/mol
LogP0.70
Rot. Bonds2

About (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine

(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine (PubChem CID 97389285) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine
PubChem CID97389285
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine
SMILESc1cn2c(n1)CNC[C@@H](CN1CCCC1)C2
InChIInChI=1S/C12H20N4/c1-2-5-15(4-1)9-11-7-13-8-12-14-3-6-16(12)10-11/h3,6,11,13H,1-2,4-5,7-10H2/t11-/m0/s1
InChIKeyIWOPLAJLHFLLBG-NSHDSACASA-N
XLogP0.70
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(6S)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 124554762
1-pyrrolidin-1-yl-2-[[(6R)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanone
CID 97381785
8-(5-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076046
8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131647484
N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-ylmethyl)pyrazine-2-carboxamide
CID 121229452
ethyl 6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine-6-carboxylate
CID 131439688
2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118744940
2-ethoxy-1-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462833
3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carbonyl]-1H-pyridazin-6-one
CID 131688554
5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 13247046
furan-3-yl-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462802
8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866406

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine?
The IUPAC name of (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine (CID 97389285) is (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine?
The canonical SMILES for (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine is c1cn2c(n1)CNC[C@@H](CN1CCCC1)C2.
What is the InChIKey of (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine?
The InChIKey is IWOPLAJLHFLLBG-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N4/c1-2-5-15(4-1)9-11-7-13-8-12-14-3-6-16(12)10-11/h3,6,11,13H,1-2,4-5,7-10H2/t11-/m0/s1.
What are the key properties of (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine?
(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine has a molecular weight of 220.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 97389285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).