(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine

C30H44F2N4 — CID 170056186

IUPAC(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C(C(=C)NCC(C)CN1CCc2ccccc2C1)\C(C)=C/C)NC1CCN(CC(C)(F)F)C1
InChIInChI=1S/C30H44F2N4/c1-7-23(3)29(16-24(4)34-28-13-15-36(20-28)21-30(6,31)32)25(5)33-17-22(2)18-35-14-12-26-10-8-9-11-27(26)19-35/h7-11,16,22,28,33-34H,4-5,12-15,17-21H2,1-3,6H3/b23-7-,29-16+
InChIKeyMZOIDDXKKOIEEP-SLGXRRPLSA-N
MW498.71 g/mol
LogP5.51
Rot. Bonds12

About (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine

(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine (PubChem CID 170056186) has the molecular formula C30H44F2N4 and a molecular weight of 498.71 g/mol. Its IUPAC name is (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine
PubChem CID170056186
Molecular FormulaC30H44F2N4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C(C(=C)NCC(C)CN1CCc2ccccc2C1)\C(C)=C/C)NC1CCN(CC(C)(F)F)C1
InChIInChI=1S/C30H44F2N4/c1-7-23(3)29(16-24(4)34-28-13-15-36(20-28)21-30(6,31)32)25(5)33-17-22(2)18-35-14-12-26-10-8-9-11-27(26)19-35/h7-11,16,22,28,33-34H,4-5,12-15,17-21H2,1-3,6H3/b23-7-,29-16+
InChIKeyMZOIDDXKKOIEEP-SLGXRRPLSA-N
XLogP5.51
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-prop-1-en-2-ylpropan-1-amine
CID 138663721
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994216
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946682
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914603
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2,3-dihydroindole-1-carboximidamide
CID 110983800
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913790
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915759
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915489
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine?
The IUPAC name of (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine (CID 170056186) is (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine is C=C(/C=C(C(=C)NCC(C)CN1CCc2ccccc2C1)\C(C)=C/C)NC1CCN(CC(C)(F)F)C1.
What is the InChIKey of (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine?
The InChIKey is MZOIDDXKKOIEEP-SLGXRRPLSA-N. The full InChI is InChI=1S/C30H44F2N4/c1-7-23(3)29(16-24(4)34-28-13-15-36(20-28)21-30(6,31)32)25(5)33-17-22(2)18-35-14-12-26-10-8-9-11-27(26)19-35/h7-11,16,22,28,33-34H,4-5,12-15,17-21H2,1-3,6H3/b23-7-,29-16+.
What are the key properties of (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine?
(3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine has a molecular weight of 498.71 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-but-2-en-2-yl]-5-N-[1-(2,2-difluoropropyl)pyrrolidin-3-yl]-2-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]hexa-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 170056186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).