1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C21H28N4O — CID 138665624

IUPAC1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2ncccc2C1)=C(C)C
InChIInChI=1S/C21H28N4O/c1-14(2)18(15(3)19(22-5)24-21(4)9-10-21)20(26)25-12-8-17-16(13-25)7-6-11-23-17/h6-7,11,24H,5,8-10,12-13H2,1-4H3/b19-15-
InChIKeyMLPPISGBPMAOOL-CYVLTUHYSA-N
MW352.48 g/mol
LogP3.38
Rot. Bonds5

About 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138665624) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138665624
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2ncccc2C1)=C(C)C
InChIInChI=1S/C21H28N4O/c1-14(2)18(15(3)19(22-5)24-21(4)9-10-21)20(26)25-12-8-17-16(13-25)7-6-11-23-17/h6-7,11,24H,5,8-10,12-13H2,1-4H3/b19-15-
InChIKeyMLPPISGBPMAOOL-CYVLTUHYSA-N
XLogP3.38
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665660
2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 138666219
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
CID 138665875
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79195947
N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 175128670
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 64591291
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-(methylamino)butan-1-one
CID 60862591
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 64591824
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
3-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 62670516
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methoxyethanone
CID 64592092
2-(tert-butylamino)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 79257456

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138665624) is 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2ncccc2C1)=C(C)C.
What is the InChIKey of 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is MLPPISGBPMAOOL-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-14(2)18(15(3)19(22-5)24-21(4)9-10-21)20(26)25-12-8-17-16(13-25)7-6-11-23-17/h6-7,11,24H,5,8-10,12-13H2,1-4H3/b19-15-.
What are the key properties of 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138665624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).