(Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide

C25H32N4O2 — CID 126746054

IUPAC(Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide
SMILESC=C(/C=C(/Cn1cc2cc(C)ccc2cc1=O)NC)C(=O)NC/C(C)=C(\C)N=C(C)C
InChIInChI=1S/C25H32N4O2/c1-16(2)28-20(6)19(5)13-27-25(31)18(4)11-23(26-7)15-29-14-22-10-17(3)8-9-21(22)12-24(29)30/h8-12,14,26H,4,13,15H2,1-3,5-7H3,(H,27,31)/b20-19+,23-11-
InChIKeyHBMDYBZYGRAWAE-CWDFRSKASA-N
MW420.56 g/mol
LogP3.86
Rot. Bonds8

About (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide

(Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide (PubChem CID 126746054) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide.

Molecular Properties

Compound Name(Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide
PubChem CID126746054
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide
SMILESC=C(/C=C(/Cn1cc2cc(C)ccc2cc1=O)NC)C(=O)NC/C(C)=C(\C)N=C(C)C
InChIInChI=1S/C25H32N4O2/c1-16(2)28-20(6)19(5)13-27-25(31)18(4)11-23(26-7)15-29-14-22-10-17(3)8-9-21(22)12-24(29)30/h8-12,14,26H,4,13,15H2,1-3,5-7H3,(H,27,31)/b20-19+,23-11-
InChIKeyHBMDYBZYGRAWAE-CWDFRSKASA-N
XLogP3.86
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide?
The IUPAC name of (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide (CID 126746054) is (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide.
What is the SMILES notation for (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide?
The canonical SMILES for (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide is C=C(/C=C(/Cn1cc2cc(C)ccc2cc1=O)NC)C(=O)NC/C(C)=C(\C)N=C(C)C.
What is the InChIKey of (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide?
The InChIKey is HBMDYBZYGRAWAE-CWDFRSKASA-N. The full InChI is InChI=1S/C25H32N4O2/c1-16(2)28-20(6)19(5)13-27-25(31)18(4)11-23(26-7)15-29-14-22-10-17(3)8-9-21(22)12-24(29)30/h8-12,14,26H,4,13,15H2,1-3,5-7H3,(H,27,31)/b20-19+,23-11-.
What are the key properties of (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide?
(Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide has a molecular weight of 420.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(methylamino)-2-methylidene-5-(7-methyl-3-oxoisoquinolin-2-yl)-N-[(E)-2-methyl-3-(propan-2-ylideneamino)but-2-enyl]pent-3-enamide is sourced from PubChem (CID 126746054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).