(4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H28N4O — CID 56897604

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C17H28N4O/c1-13(2)9-21-16-6-7-20(11-14-8-18-19(3)10-14)12-15(16)4-5-17(21)22/h8,10,13,15-16H,4-7,9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyAKUNACBLYITXKI-JKSUJKDBSA-N
MW304.44 g/mol
LogP1.89
Rot. Bonds4

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

(4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56897604) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56897604
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C17H28N4O/c1-13(2)9-21-16-6-7-20(11-14-8-18-19(3)10-14)12-15(16)4-5-17(21)22/h8,10,13,15-16H,4-7,9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyAKUNACBLYITXKI-JKSUJKDBSA-N
XLogP1.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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2-Cyclohexyl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
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(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
(4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56908199
8-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
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CID 72892219
2-(cyclopropylmethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
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1-[(1-isopropyl-4-piperidinyl)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56897604) is (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AKUNACBLYITXKI-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)9-21-16-6-7-20(11-14-8-18-19(3)10-14)12-15(16)4-5-17(21)22/h8,10,13,15-16H,4-7,9,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 304.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-methylpropyl)-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56897604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).