but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide

C29H35N3O6 — CID 70100100

IUPACbut-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)N(CCCN2CCc3ccccc3CC2)c2ccccc2)CC1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N3O2.C4H4O4/c1-26-19-22(18-24(26)29)25(30)28(23-10-3-2-4-11-23)15-7-14-27-16-12-20-8-5-6-9-21(20)13-17-27;5-3(6)1-2-4(7)8/h2-6,8-11,22H,7,12-19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGKXXKNXUBVWPLE-UHFFFAOYSA-N
MW521.61 g/mol
LogP2.70
Rot. Bonds8

About but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide

but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 70100100) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID70100100
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Namebut-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)N(CCCN2CCc3ccccc3CC2)c2ccccc2)CC1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C25H31N3O2.C4H4O4/c1-26-19-22(18-24(26)29)25(30)28(23-10-3-2-4-11-23)15-7-14-27-16-12-20-8-5-6-9-21(20)13-17-27;5-3(6)1-2-4(7)8/h2-6,8-11,22H,7,12-19H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGKXXKNXUBVWPLE-UHFFFAOYSA-N
XLogP2.70
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide (CID 70100100) is but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide is CN1CC(C(=O)N(CCCN2CCc3ccccc3CC2)c2ccccc2)CC1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is GKXXKNXUBVWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C4H4O4/c1-26-19-22(18-24(26)29)25(30)28(23-10-3-2-4-11-23)15-7-14-27-16-12-20-8-5-6-9-21(20)13-17-27;5-3(6)1-2-4(7)8/h2-6,8-11,22H,7,12-19H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide?
but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 70100100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).