(4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N4O2 — CID 56883276

IUPAC(4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)/C=C/c3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C18H26N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h4,6,11-12,15-16H,3,5,7-10,13H2,1-2H3/b6-4+/t15-,16+/m0/s1
InChIKeyISDXFSJRYKSTDE-INCBCAAFSA-N
MW330.43 g/mol
LogP1.68
Rot. Bonds4

About (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56883276) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56883276
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCN1C(=O)CC[C@H]2CN(C(=O)/C=C/c3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C18H26N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h4,6,11-12,15-16H,3,5,7-10,13H2,1-2H3/b6-4+/t15-,16+/m0/s1
InChIKeyISDXFSJRYKSTDE-INCBCAAFSA-N
XLogP1.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56883276) is (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCN1C(=O)CC[C@H]2CN(C(=O)/C=C/c3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ISDXFSJRYKSTDE-INCBCAAFSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h4,6,11-12,15-16H,3,5,7-10,13H2,1-2H3/b6-4+/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 330.43 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56883276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).