(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H30N4O2 — CID 164634453

IUPAC(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCC3=CCCCC3)C2)cn1
InChIInChI=1S/C21H30N4O2/c1-23-14-18(13-22-23)21(27)24-11-10-19-17(15-24)7-8-20(26)25(19)12-9-16-5-3-2-4-6-16/h5,13-14,17,19H,2-4,6-12,15H2,1H3/t17-,19+/m1/s1
InChIKeyQZRXQUHIENPVEA-MJGOQNOKSA-N
MW370.50 g/mol
LogP2.76
Rot. Bonds4

About (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164634453) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164634453
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCC3=CCCCC3)C2)cn1
InChIInChI=1S/C21H30N4O2/c1-23-14-18(13-22-23)21(27)24-11-10-19-17(15-24)7-8-20(26)25(19)12-9-16-5-3-2-4-6-16/h5,13-14,17,19H,2-4,6-12,15H2,1H3/t17-,19+/m1/s1
InChIKeyQZRXQUHIENPVEA-MJGOQNOKSA-N
XLogP2.76
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56903707
8-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70755109
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 129490806
N-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043547
(4aS*,8aR*)-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56883276
(4aS*,8aR*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56886154
(4aS*,8aR*)-1-isobutyl-6-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56888736
(4aS*,8aR*)-1-isobutyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56890388
(4aS*,8aR*)-1-(2-aminoethyl)-6-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56892813
(4aS*,8aR*)-6-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56894110
(4aS*,8aR*)-1-isobutyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897604
(4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56901361

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164634453) is (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCC3=CCCCC3)C2)cn1.
What is the InChIKey of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is QZRXQUHIENPVEA-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-23-14-18(13-22-23)21(27)24-11-10-19-17(15-24)7-8-20(26)25(19)12-9-16-5-3-2-4-6-16/h5,13-14,17,19H,2-4,6-12,15H2,1H3/t17-,19+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 370.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164634453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).