[(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone

C19H27N3O3S — CID 138809731

IUPAC[(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone
SMILESCN1CC[C@]2(C(=O)N3CCOCC3)CCCN(C(=O)c3ccsc3)[C@H]2C1
InChIInChI=1S/C19H27N3O3S/c1-20-7-5-19(18(24)21-8-10-25-11-9-21)4-2-6-22(16(19)13-20)17(23)15-3-12-26-14-15/h3,12,14,16H,2,4-11,13H2,1H3/t16-,19+/m0/s1
InChIKeyQOMPXIOEYIPTMT-QFBILLFUSA-N
MW377.51 g/mol
LogP1.53
Rot. Bonds2

About [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone

[(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone (PubChem CID 138809731) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone
PubChem CID138809731
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name[(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone
SMILESCN1CC[C@]2(C(=O)N3CCOCC3)CCCN(C(=O)c3ccsc3)[C@H]2C1
InChIInChI=1S/C19H27N3O3S/c1-20-7-5-19(18(24)21-8-10-25-11-9-21)4-2-6-22(16(19)13-20)17(23)15-3-12-26-14-15/h3,12,14,16H,2,4-11,13H2,1H3/t16-,19+/m0/s1
InChIKeyQOMPXIOEYIPTMT-QFBILLFUSA-N
XLogP1.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone (CID 138809731) is [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone is CN1CC[C@]2(C(=O)N3CCOCC3)CCCN(C(=O)c3ccsc3)[C@H]2C1.
What is the InChIKey of [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is QOMPXIOEYIPTMT-QFBILLFUSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-20-7-5-19(18(24)21-8-10-25-11-9-21)4-2-6-22(16(19)13-20)17(23)15-3-12-26-14-15/h3,12,14,16H,2,4-11,13H2,1H3/t16-,19+/m0/s1.
What are the key properties of [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone?
[(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 377.51 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-7-methyl-4a-(morpholine-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 138809731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).