[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride

C16H27Cl2N5O2 — CID 163341429

IUPAC[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cn2c(n1)CCNCC2)N1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C16H25N5O2.2ClH/c22-13-9-21(10-13)12-2-6-19(7-3-12)16(23)14-11-20-8-5-17-4-1-15(20)18-14;;/h11-13,17,22H,1-10H2;2*1H
InChIKeyNRHFXNSCPYLLDK-UHFFFAOYSA-N
MW392.33 g/mol
LogP0.15
Rot. Bonds2

About [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride

[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride (PubChem CID 163341429) has the molecular formula C16H27Cl2N5O2 and a molecular weight of 392.33 g/mol. Its IUPAC name is [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
PubChem CID163341429
Molecular FormulaC16H27Cl2N5O2
Molecular Weight392.33 g/mol
Exact Mass391.15
IUPAC Name[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cn2c(n1)CCNCC2)N1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C16H25N5O2.2ClH/c22-13-9-21(10-13)12-2-6-19(7-3-12)16(23)14-11-20-8-5-17-4-1-15(20)18-14;;/h11-13,17,22H,1-10H2;2*1H
InChIKeyNRHFXNSCPYLLDK-UHFFFAOYSA-N
XLogP0.15
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
The IUPAC name of [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride (CID 163341429) is [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1cn2c(n1)CCNCC2)N1CCC(N2CC(O)C2)CC1.
What is the InChIKey of [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
The InChIKey is NRHFXNSCPYLLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.2ClH/c22-13-9-21(10-13)12-2-6-19(7-3-12)16(23)14-11-20-8-5-17-4-1-15(20)18-14;;/h11-13,17,22H,1-10H2;2*1H.
What are the key properties of [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride?
[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 163341429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).