(2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide

C25H27FN4O2 — CID 145002121

IUPAC(2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide
SMILESC=C/C(F)=C(\C)CNC.Cc1cnc2c(C(N)=O)cc(Cc3cc(C=O)ccn3)cc2c1
InChIInChI=1S/C18H15N3O2.C7H12FN/c1-11-4-14-5-13(7-15-6-12(10-22)2-3-20-15)8-16(18(19)23)17(14)21-9-11;1-4-7(8)6(2)5-9-3/h2-6,8-10H,7H2,1H3,(H2,19,23);4,9H,1,5H2,2-3H3/b;7-6-
InChIKeyJNHMUNVATHDAGH-VDXOJYAPSA-N
MW434.52 g/mol
LogP4.08
Rot. Bonds7

About (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide

(2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide (PubChem CID 145002121) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide.

Molecular Properties

Compound Name(2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide
PubChem CID145002121
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name(2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide
SMILESC=C/C(F)=C(\C)CNC.Cc1cnc2c(C(N)=O)cc(Cc3cc(C=O)ccn3)cc2c1
InChIInChI=1S/C18H15N3O2.C7H12FN/c1-11-4-14-5-13(7-15-6-12(10-22)2-3-20-15)8-16(18(19)23)17(14)21-9-11;1-4-7(8)6(2)5-9-3/h2-6,8-10H,7H2,1H3,(H2,19,23);4,9H,1,5H2,2-3H3/b;7-6-
InChIKeyJNHMUNVATHDAGH-VDXOJYAPSA-N
XLogP4.08
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide?
The IUPAC name of (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide (CID 145002121) is (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide.
What is the SMILES notation for (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide?
The canonical SMILES for (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide is C=C/C(F)=C(\C)CNC.Cc1cnc2c(C(N)=O)cc(Cc3cc(C=O)ccn3)cc2c1.
What is the InChIKey of (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide?
The InChIKey is JNHMUNVATHDAGH-VDXOJYAPSA-N. The full InChI is InChI=1S/C18H15N3O2.C7H12FN/c1-11-4-14-5-13(7-15-6-12(10-22)2-3-20-15)8-16(18(19)23)17(14)21-9-11;1-4-7(8)6(2)5-9-3/h2-6,8-10H,7H2,1H3,(H2,19,23);4,9H,1,5H2,2-3H3/b;7-6-.
What are the key properties of (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide?
(2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-fluoro-N,2-dimethylpenta-2,4-dien-1-amine;6-[(4-formyl-2-pyridinyl)methyl]-3-methylquinoline-8-carboxamide is sourced from PubChem (CID 145002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).