but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine

C27H27ClN4O4 — CID 70491500

IUPACbut-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccc(Cl)cc2C(c2ccccc2)=Nc2cccnc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H23ClN4.C4H4O4/c1-27(2)14-7-15-28-21-12-11-18(24)16-19(21)22(17-8-4-3-5-9-17)26-20-10-6-13-25-23(20)28;5-3(6)1-2-4(7)8/h3-6,8-13,16H,7,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXEUILKFHIRSEIU-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.02
Rot. Bonds7

About but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine

but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine (PubChem CID 70491500) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine
PubChem CID70491500
Molecular FormulaC27H27ClN4O4
Molecular Weight506.99 g/mol
Exact Mass506.17
IUPAC Namebut-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccc(Cl)cc2C(c2ccccc2)=Nc2cccnc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H23ClN4.C4H4O4/c1-27(2)14-7-15-28-21-12-11-18(24)16-19(21)22(17-8-4-3-5-9-17)26-20-10-6-13-25-23(20)28;5-3(6)1-2-4(7)8/h3-6,8-13,16H,7,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXEUILKFHIRSEIU-UHFFFAOYSA-N
XLogP5.02
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(3-chlorophenyl)pyrido[2,3-b][1,4]benzodiazepin-11-yl]-N,N-dimethylpropan-1-amine
CID 15586684
but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
CID 70353237
(E)-but-2-enedioic acid;6-phenyl-11-(3-piperidin-1-ylpropyl)pyrido[2,3-b][1,4]benzodiazepine
CID 15586673
N,N-diethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
CID 15586667
3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 139362521
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629
(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
CID 6435397
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
acetic acid;8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-4-ol
CID 71438522
2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde
CID 11058062

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine (CID 70491500) is but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCN1c2ccc(Cl)cc2C(c2ccccc2)=Nc2cccnc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is XEUILKFHIRSEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4.C4H4O4/c1-27(2)14-7-15-28-21-12-11-18(24)16-19(21)22(17-8-4-3-5-9-17)26-20-10-6-13-25-23(20)28;5-3(6)1-2-4(7)8/h3-6,8-13,16H,7,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine?
but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 506.99 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 70491500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).