(Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide

C35H43N5O5 — CID 139353232

IUPAC(Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide
SMILES[H]/N=C/C(C(=O)N=O)=C(\Nc1cccc(C(/C=C\C)=C(\OCc2ccc3c(c2)C(C)(C)CN(C2CCOCC2)C3)C(=C)C)n1)OC
InChIInChI=1S/C35H43N5O5/c1-7-9-27(30-10-8-11-31(37-30)38-34(43-6)28(19-36)33(41)39-42)32(23(2)3)45-21-24-12-13-25-20-40(26-14-16-44-17-15-26)22-35(4,5)29(25)18-24/h7-13,18-19,26,36H,2,14-17,20-22H2,1,3-6H3,(H,37,38)/b9-7-,32-27-,34-28-,36-19+
InChIKeyNACXPHWZEVOCLB-PHOFJWOYSA-N
MW613.76 g/mol
LogP6.65
Rot. Bonds12

About (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide

(Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide (PubChem CID 139353232) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide
PubChem CID139353232
Molecular FormulaC35H43N5O5
Molecular Weight613.76 g/mol
Exact Mass613.33
IUPAC Name(Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide
SMILES[H]/N=C/C(C(=O)N=O)=C(\Nc1cccc(C(/C=C\C)=C(\OCc2ccc3c(c2)C(C)(C)CN(C2CCOCC2)C3)C(=C)C)n1)OC
InChIInChI=1S/C35H43N5O5/c1-7-9-27(30-10-8-11-31(37-30)38-34(43-6)28(19-36)33(41)39-42)32(23(2)3)45-21-24-12-13-25-20-40(26-14-16-44-17-15-26)22-35(4,5)29(25)18-24/h7-13,18-19,26,36H,2,14-17,20-22H2,1,3-6H3,(H,37,38)/b9-7-,32-27-,34-28-,36-19+
InChIKeyNACXPHWZEVOCLB-PHOFJWOYSA-N
XLogP6.65
TPSA126.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide?
The IUPAC name of (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide (CID 139353232) is (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide.
What is the SMILES notation for (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide?
The canonical SMILES for (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide is [H]/N=C/C(C(=O)N=O)=C(\Nc1cccc(C(/C=C\C)=C(\OCc2ccc3c(c2)C(C)(C)CN(C2CCOCC2)C3)C(=C)C)n1)OC.
What is the InChIKey of (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide?
The InChIKey is NACXPHWZEVOCLB-PHOFJWOYSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-7-9-27(30-10-8-11-31(37-30)38-34(43-6)28(19-36)33(41)39-42)32(23(2)3)45-21-24-12-13-25-20-40(26-14-16-44-17-15-26)22-35(4,5)29(25)18-24/h7-13,18-19,26,36H,2,14-17,20-22H2,1,3-6H3,(H,37,38)/b9-7-,32-27-,34-28-,36-19+.
What are the key properties of (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide?
(Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide has a molecular weight of 613.76 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[6-[(3Z,5Z)-3-[[4,4-dimethyl-2-(oxan-4-yl)-1,3-dihydroisoquinolin-6-yl]methoxy]-2-methylhepta-1,3,5-trien-4-yl]-2-pyridinyl]amino]-2-methanimidoyl-3-methoxy-N-oxoprop-2-enamide is sourced from PubChem (CID 139353232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).