but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide

C20H27N3O5 — CID 66982144

IUPACbut-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide
SMILESCN(C)C(=O)N1CCCc2cc3c(cc21)CCNCC3.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H23N3O.C4H4O4/c1-18(2)16(20)19-9-3-4-14-10-12-5-7-17-8-6-13(12)11-15(14)19;5-3(6)1-2-4(7)8/h10-11,17H,3-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZLCXHFSDNRARGB-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.52
Rot. Bonds2

About but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide

but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide (PubChem CID 66982144) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide
PubChem CID66982144
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide
SMILESCN(C)C(=O)N1CCCc2cc3c(cc21)CCNCC3.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H23N3O.C4H4O4/c1-18(2)16(20)19-9-3-4-14-10-12-5-7-17-8-6-13(12)11-15(14)19;5-3(6)1-2-4(7)8/h10-11,17H,3-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZLCXHFSDNRARGB-UHFFFAOYSA-N
XLogP1.52
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)propan-1-one
CID 71202948
(E)-but-2-enedioic acid;4-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 169428200
11-bromo-1-[(2S)-2-methoxypropyl]-2,3,4,6,7,8,9,10-octahydropyrido[3,2-h][3]benzazepine;(E)-but-2-enedioic acid
CID 162328098
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
4-[3,4-dihydro-2H-quinoline-1-carbonyl(methyl)amino]butanoic acid
CID 43329794
1-(11-chloro-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)-2-methylpropan-1-one
CID 71202932
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-piperidin-4-ylmethanone
CID 61261030
1-(6-hydroxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 14338804
11-bromo-1-methyl-4,6,7,8,9,10-hexahydro-3H-pyrido[2,3-h][3]benzazepin-2-one;(E)-but-2-enedioic acid
CID 162324819
1-(7-fluoro-6-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 132513887
1-(1-acetyl-7-amino-3,4-dihydro-2H-quinolin-6-yl)-3-piperazin-1-ylpropan-1-one
CID 82549978
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide (CID 66982144) is but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide is CN(C)C(=O)N1CCCc2cc3c(cc21)CCNCC3.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide?
The InChIKey is ZLCXHFSDNRARGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C4H4O4/c1-18(2)16(20)19-9-3-4-14-10-12-5-7-17-8-6-13(12)11-15(14)19;5-3(6)1-2-4(7)8/h10-11,17H,3-9H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide?
but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepine-1-carboxamide is sourced from PubChem (CID 66982144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).