2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide

C30H35F2N3O4 — CID 123748350

IUPAC2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
SMILESC=CC(F)(F)Oc1ccc(C(=O)CCC(CN)CN2C=c3cc(C(=O)NCCOC)c(C)cc3=CC2=C)cc1
InChIInChI=1S/C30H35F2N3O4/c1-5-30(31,32)39-26-9-7-23(8-10-26)28(36)11-6-22(17-33)18-35-19-25-16-27(29(37)34-12-13-38-4)20(2)14-24(25)15-21(35)3/h5,7-10,14-16,19,22H,1,3,6,11-13,17-18,33H2,2,4H3,(H,34,37)
InChIKeyJMQFAFFQSPOPOM-UHFFFAOYSA-N
MW539.62 g/mol
LogP3.11
Rot. Bonds14

About 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide

2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide (PubChem CID 123748350) has the molecular formula C30H35F2N3O4 and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
PubChem CID123748350
Molecular FormulaC30H35F2N3O4
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
SMILESC=CC(F)(F)Oc1ccc(C(=O)CCC(CN)CN2C=c3cc(C(=O)NCCOC)c(C)cc3=CC2=C)cc1
InChIInChI=1S/C30H35F2N3O4/c1-5-30(31,32)39-26-9-7-23(8-10-26)28(36)11-6-22(17-33)18-35-19-25-16-27(29(37)34-12-13-38-4)20(2)14-24(25)15-21(35)3/h5,7-10,14-16,19,22H,1,3,6,11-13,17-18,33H2,2,4H3,(H,34,37)
InChIKeyJMQFAFFQSPOPOM-UHFFFAOYSA-N
XLogP3.11
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[4-(1,1-difluoroprop-2-enyl)benzoyl]cyclopentyl]methyl]-N-(2-ethoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide
CID 144747641
(3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747303
(3Z)-3-ethylidene-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188719
(3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747384
1-[4-(1,1-difluoroprop-2-enoxy)phenyl]ethanone
CID 162419086
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123619479
5-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-2,4-dimethylbenzamide
CID 102705898
(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747673
N-[2-(2-methoxyethylcarbamoyl)phenyl]-3,4-dimethylbenzamide
CID 100592155
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
The IUPAC name of 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide (CID 123748350) is 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide.
What is the SMILES notation for 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
The canonical SMILES for 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide is C=CC(F)(F)Oc1ccc(C(=O)CCC(CN)CN2C=c3cc(C(=O)NCCOC)c(C)cc3=CC2=C)cc1.
What is the InChIKey of 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
The InChIKey is JMQFAFFQSPOPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O4/c1-5-30(31,32)39-26-9-7-23(8-10-26)28(36)11-6-22(17-33)18-35-19-25-16-27(29(37)34-12-13-38-4)20(2)14-24(25)15-21(35)3/h5,7-10,14-16,19,22H,1,3,6,11-13,17-18,33H2,2,4H3,(H,34,37).
What are the key properties of 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide?
2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-oxopentyl]-N-(2-methoxyethyl)-6-methyl-3-methylideneisoquinoline-7-carboxamide is sourced from PubChem (CID 123748350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).