(Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile

C26H33ClN4O — CID 123204345

IUPAC(Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)/C=C\N=C(/C(C)CC)N1CCC(C(=O)N2CCCCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C26H33ClN4O/c1-4-20(3)25(29-13-10-19(2)18-28)30-15-11-21(12-16-30)26(32)31-14-6-5-7-22-17-23(27)8-9-24(22)31/h8-10,13,17,20-21H,2,4-7,11-12,14-16H2,1,3H3/b13-10-,29-25+
InChIKeyAXLJGZDUCWRWNW-OQPHZVIZSA-N
MW453.03 g/mol
LogP5.76
Rot. Bonds5

About (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile

(Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile (PubChem CID 123204345) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile.

Molecular Properties

Compound Name(Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile
PubChem CID123204345
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC Name(Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)/C=C\N=C(/C(C)CC)N1CCC(C(=O)N2CCCCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C26H33ClN4O/c1-4-20(3)25(29-13-10-19(2)18-28)30-15-11-21(12-16-30)26(32)31-14-6-5-7-22-17-23(27)8-9-24(22)31/h8-10,13,17,20-21H,2,4-7,11-12,14-16H2,1,3H3/b13-10-,29-25+
InChIKeyAXLJGZDUCWRWNW-OQPHZVIZSA-N
XLogP5.76
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile with MolForge

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Related Compounds

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 118602693
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methanone
CID 90350176
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone
CID 144685980
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90349853
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90350079
1-[4-(6-propan-2-yl-3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]butan-1-one
CID 87025069
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(1H-indole-3-carbonyl)piperidin-4-yl]methanone
CID 90350036
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[4-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 90350126
[6-(2-chloroethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82260536
6-chloro-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110747484
(3S)-3-[2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 95775887
[6-(2-aminopentyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82259904

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile?
The IUPAC name of (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile (CID 123204345) is (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile.
What is the SMILES notation for (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile?
The canonical SMILES for (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile is C=C(C#N)/C=C\N=C(/C(C)CC)N1CCC(C(=O)N2CCCCc3cc(Cl)ccc32)CC1.
What is the InChIKey of (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile?
The InChIKey is AXLJGZDUCWRWNW-OQPHZVIZSA-N. The full InChI is InChI=1S/C26H33ClN4O/c1-4-20(3)25(29-13-10-19(2)18-28)30-15-11-21(12-16-30)26(32)31-14-6-5-7-22-17-23(27)8-9-24(22)31/h8-10,13,17,20-21H,2,4-7,11-12,14-16H2,1,3H3/b13-10-,29-25+.
What are the key properties of (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile?
(Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile has a molecular weight of 453.03 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]-2-methylbutylidene]amino]-2-methylidenebut-3-enenitrile is sourced from PubChem (CID 123204345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).