(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H28N4O3 — CID 56899474

IUPAC(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C18H28N4O3/c1-12-15(13(2)20-19-12)10-18(25)21-8-6-16-14(11-21)4-5-17(24)22(16)7-3-9-23/h14,16,23H,3-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyITSRCJKEHRCHNO-GOEBONIOSA-N
MW348.45 g/mol
LogP0.79
Rot. Bonds5

About (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56899474) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56899474
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C18H28N4O3/c1-12-15(13(2)20-19-12)10-18(25)21-8-6-16-14(11-21)4-5-17(24)22(16)7-3-9-23/h14,16,23H,3-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyITSRCJKEHRCHNO-GOEBONIOSA-N
XLogP0.79
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56899474) is (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1.
What is the InChIKey of (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ITSRCJKEHRCHNO-GOEBONIOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-15(13(2)20-19-12)10-18(25)21-8-6-16-14(11-21)4-5-17(24)22(16)7-3-9-23/h14,16,23H,3-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.45 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).