(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide

C17H24N4O2 — CID 126546069

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
SMILESN/C=C\C(=C/N)C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C17H24N4O2/c18-7-5-14(9-19)17(23)20-10-16(22)12-21-8-6-13-3-1-2-4-15(13)11-21/h1-5,7,9,16,22H,6,8,10-12,18-19H2,(H,20,23)/b7-5-,14-9+
InChIKeyJDFDJEGVDSFBGP-VKVSZKFMSA-N
MW316.41 g/mol
LogP-0.16
Rot. Bonds6

About (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide

(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide (PubChem CID 126546069) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
PubChem CID126546069
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
SMILESN/C=C\C(=C/N)C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C17H24N4O2/c18-7-5-14(9-19)17(23)20-10-16(22)12-21-8-6-13-3-1-2-4-15(13)11-21/h1-5,7,9,16,22H,6,8,10-12,18-19H2,(H,20,23)/b7-5-,14-9+
InChIKeyJDFDJEGVDSFBGP-VKVSZKFMSA-N
XLogP-0.16
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminobut-3-enamide
CID 139435385
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(methylamino)-2-(methyliminomethyl)prop-2-enamide
CID 126546045
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide
CID 126546041
(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
CID 126546457
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenylimino-2-(prop-2-enylideneamino)acetamide
CID 126546071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2-oxazole-3-carboxamide
CID 97237895

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide (CID 126546069) is (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide is N/C=C\C(=C/N)C(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide?
The InChIKey is JDFDJEGVDSFBGP-VKVSZKFMSA-N. The full InChI is InChI=1S/C17H24N4O2/c18-7-5-14(9-19)17(23)20-10-16(22)12-21-8-6-13-3-1-2-4-15(13)11-21/h1-5,7,9,16,22H,6,8,10-12,18-19H2,(H,20,23)/b7-5-,14-9+.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide?
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide has a molecular weight of 316.41 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide is sourced from PubChem (CID 126546069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).