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

C28H30N4O4 — CID 70353237

IUPACbut-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
SMILESCC(CN(C)C)CN1c2ccccc2C(c2ccccc2)=Nc2cccnc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H26N4.C4H4O4/c1-18(16-27(2)3)17-28-22-14-8-7-12-20(22)23(19-10-5-4-6-11-19)26-21-13-9-15-25-24(21)28;5-3(6)1-2-4(7)8/h4-15,18H,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPMJGFJMYYOUKRK-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.61
Rot. Bonds7

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

but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine (PubChem CID 70353237) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
PubChem CID70353237
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namebut-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
SMILESCC(CN(C)C)CN1c2ccccc2C(c2ccccc2)=Nc2cccnc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H26N4.C4H4O4/c1-18(16-27(2)3)17-28-22-14-8-7-12-20(22)23(19-10-5-4-6-11-19)26-21-13-9-15-25-24(21)28;5-3(6)1-2-4(7)8/h4-15,18H,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyPMJGFJMYYOUKRK-UHFFFAOYSA-N
XLogP4.61
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine?
The IUPAC name of but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine (CID 70353237) is but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine.
What is the SMILES notation for but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine?
The canonical SMILES for but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine is CC(CN(C)C)CN1c2ccccc2C(c2ccccc2)=Nc2cccnc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine?
The InChIKey is PMJGFJMYYOUKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4.C4H4O4/c1-18(16-27(2)3)17-28-22-14-8-7-12-20(22)23(19-10-5-4-6-11-19)26-21-13-9-15-25-24(21)28;5-3(6)1-2-4(7)8/h4-15,18H,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine?
but-2-enedioic acid;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine has a molecular weight of 486.57 g/mol, XLogP of 4.61, 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;N,N,2-trimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine is sourced from PubChem (CID 70353237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).