(4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H35N3O2 — CID 98794331

IUPAC(4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)C1
InChIInChI=1S/C21H35N3O2/c1-14-10-15(2)12-23(11-14)21(26)16(3)22-9-8-19-17(13-22)4-7-20(25)24(19)18-5-6-18/h14-19H,4-13H2,1-3H3/t14-,15+,16-,17+,19+/m0/s1
InChIKeyRVUDBEBEBYSRMS-HTBDUDNFSA-N
MW361.53 g/mol
LogP2.35
Rot. Bonds3

About (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 98794331) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID98794331
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)C1
InChIInChI=1S/C21H35N3O2/c1-14-10-15(2)12-23(11-14)21(26)16(3)22-9-8-19-17(13-22)4-7-20(25)24(19)18-5-6-18/h14-19H,4-13H2,1-3H3/t14-,15+,16-,17+,19+/m0/s1
InChIKeyRVUDBEBEBYSRMS-HTBDUDNFSA-N
XLogP2.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-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 (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 98794331) is (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is C[C@@H]1C[C@H](C)CN(C(=O)[C@H](C)N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)C1.
What is the InChIKey of (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RVUDBEBEBYSRMS-HTBDUDNFSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-14-10-15(2)12-23(11-14)21(26)16(3)22-9-8-19-17(13-22)4-7-20(25)24(19)18-5-6-18/h14-19H,4-13H2,1-3H3/t14-,15+,16-,17+,19+/m0/s1.
What are the key properties of (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 361.53 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-cyclopropyl-6-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 98794331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).