N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride

C23H30Cl2N4O — CID 15586708

IUPACN,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride
SMILESCN(C)CCCN1c2ccccc2C(c2ccccc2)Nc2cccnc21.Cl.Cl.O
InChIInChI=1S/C23H26N4.2ClH.H2O/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;;;/h3-8,10-15,22,25H,9,16-17H2,1-2H3;2*1H;1H2
InChIKeyABERSKZCGLOEMD-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.71
Rot. Bonds5

About N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride

N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride (PubChem CID 15586708) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride
PubChem CID15586708
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC NameN,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride
SMILESCN(C)CCCN1c2ccccc2C(c2ccccc2)Nc2cccnc21.Cl.Cl.O
InChIInChI=1S/C23H26N4.2ClH.H2O/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;;;/h3-8,10-15,22,25H,9,16-17H2,1-2H3;2*1H;1H2
InChIKeyABERSKZCGLOEMD-UHFFFAOYSA-N
XLogP4.71
TPSA62.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride?
The IUPAC name of N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride (CID 15586708) is N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride?
The canonical SMILES for N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride is CN(C)CCCN1c2ccccc2C(c2ccccc2)Nc2cccnc21.Cl.Cl.O.
What is the InChIKey of N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride?
The InChIKey is ABERSKZCGLOEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4.2ClH.H2O/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;;;/h3-8,10-15,22,25H,9,16-17H2,1-2H3;2*1H;1H2.
What are the key properties of N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride?
N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride has a molecular weight of 449.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride is sourced from PubChem (CID 15586708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).