(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

C18H26Cl2N6O — CID 119889132

IUPAC(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCN1CCCN(C(=O)c2cn(C3CCNCC3)nn2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H24N6O.2ClH/c1-22-11-4-12-23(17-6-3-2-5-16(17)22)18(25)15-13-24(21-20-15)14-7-9-19-10-8-14;;/h2-3,5-6,13-14,19H,4,7-12H2,1H3;2*1H
InChIKeyFDWHFUAXFZVQCB-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.53
Rot. Bonds2

About (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride

(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (PubChem CID 119889132) has the molecular formula C18H26Cl2N6O and a molecular weight of 413.35 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
PubChem CID119889132
Molecular FormulaC18H26Cl2N6O
Molecular Weight413.35 g/mol
Exact Mass412.15
IUPAC Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
SMILESCN1CCCN(C(=O)c2cn(C3CCNCC3)nn2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H24N6O.2ClH/c1-22-11-4-12-23(17-6-3-2-5-16(17)22)18(25)15-13-24(21-20-15)14-7-9-19-10-8-14;;/h2-3,5-6,13-14,19H,4,7-12H2,1H3;2*1H
InChIKeyFDWHFUAXFZVQCB-UHFFFAOYSA-N
XLogP2.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119899705
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119685855
(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119876922
2,3-dihydro-1,4-benzoxazin-4-yl-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119730672
(4-chloro-2,3-dihydroindol-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788759
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119783381
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119893301
(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119737784
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030
[4-(N-methylanilino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119900181
[3-(dimethylamino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119874479
(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119765153

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride (CID 119889132) is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is CN1CCCN(C(=O)c2cn(C3CCNCC3)nn2)c2ccccc21.Cl.Cl.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
The InChIKey is FDWHFUAXFZVQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.2ClH/c1-22-11-4-12-23(17-6-3-2-5-16(17)22)18(25)15-13-24(21-20-15)14-7-9-19-10-8-14;;/h2-3,5-6,13-14,19H,4,7-12H2,1H3;2*1H.
What are the key properties of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride?
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119889132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).