N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide

C28H31IN4O — CID 166787180

IUPACN-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide
SMILESC=C(/C=C/I)c1ccc2cnc(NC(=O)C3=CC(N4CCCN(C)CC4)C(=C)CC=C3)cc2c1
InChIInChI=1S/C28H31IN4O/c1-20(10-11-29)22-8-9-24-19-30-27(18-25(24)16-22)31-28(34)23-7-4-6-21(2)26(17-23)33-13-5-12-32(3)14-15-33/h4,7-11,16-19,26H,1-2,5-6,12-15H2,3H3,(H,30,31,34)/b11-10+
InChIKeyOYXNYGDDGRRCQH-ZHACJKMWSA-N
MW566.49 g/mol
LogP5.58
Rot. Bonds5

About N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide

N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide (PubChem CID 166787180) has the molecular formula C28H31IN4O and a molecular weight of 566.49 g/mol. Its IUPAC name is N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide.

Molecular Properties

Compound NameN-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide
PubChem CID166787180
Molecular FormulaC28H31IN4O
Molecular Weight566.49 g/mol
Exact Mass566.15
IUPAC NameN-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide
SMILESC=C(/C=C/I)c1ccc2cnc(NC(=O)C3=CC(N4CCCN(C)CC4)C(=C)CC=C3)cc2c1
InChIInChI=1S/C28H31IN4O/c1-20(10-11-29)22-8-9-24-19-30-27(18-25(24)16-22)31-28(34)23-7-4-6-21(2)26(17-23)33-13-5-12-32(3)14-15-33/h4,7-11,16-19,26H,1-2,5-6,12-15H2,3H3,(H,30,31,34)/b11-10+
InChIKeyOYXNYGDDGRRCQH-ZHACJKMWSA-N
XLogP5.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
CID 176547335
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-7-pyrrolidin-1-yl-2H-azepine-5-carboxamide
CID 166787117
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide
CID 145392138
1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
CID 145392686
4-methyl-4-(4-methylpiperazin-1-yl)-N-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]cyclohexa-1,5-diene-1-carboxamide
CID 145392537
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 166702429
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
N-[6-[(2E)-2-(dimethylamino)-1-hydroxyhexa-2,4,5-trien-3-yl]isoquinolin-3-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxamide
CID 176547331
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577
6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392368
N-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138587297

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide?
The IUPAC name of N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide (CID 166787180) is N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide.
What is the SMILES notation for N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide?
The canonical SMILES for N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide is C=C(/C=C/I)c1ccc2cnc(NC(=O)C3=CC(N4CCCN(C)CC4)C(=C)CC=C3)cc2c1.
What is the InChIKey of N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide?
The InChIKey is OYXNYGDDGRRCQH-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H31IN4O/c1-20(10-11-29)22-8-9-24-19-30-27(18-25(24)16-22)31-28(34)23-7-4-6-21(2)26(17-23)33-13-5-12-32(3)14-15-33/h4,7-11,16-19,26H,1-2,5-6,12-15H2,3H3,(H,30,31,34)/b11-10+.
What are the key properties of N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide?
N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide has a molecular weight of 566.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3E)-4-iodobuta-1,3-dien-2-yl]isoquinolin-3-yl]-3-(4-methyl-1,4-diazepan-1-yl)-4-methylidenecyclohepta-1,6-diene-1-carboxamide is sourced from PubChem (CID 166787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).