(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H27N3OS — CID 56890722

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(Cc3cc4ccccc4s3)CC[C@H]21
InChIInChI=1S/C20H27N3OS/c21-9-3-10-23-18-8-11-22(13-16(18)6-7-20(23)24)14-17-12-15-4-1-2-5-19(15)25-17/h1-2,4-5,12,16,18H,3,6-11,13-14,21H2/t16-,18+/m0/s1
InChIKeyMLHFOKQVSSVZEX-FUHWJXTLSA-N
MW357.52 g/mol
LogP3.06
Rot. Bonds5

About (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56890722) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56890722
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(Cc3cc4ccccc4s3)CC[C@H]21
InChIInChI=1S/C20H27N3OS/c21-9-3-10-23-18-8-11-22(13-16(18)6-7-20(23)24)14-17-12-15-4-1-2-5-19(15)25-17/h1-2,4-5,12,16,18H,3,6-11,13-14,21H2/t16-,18+/m0/s1
InChIKeyMLHFOKQVSSVZEX-FUHWJXTLSA-N
XLogP3.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-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)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56890722) is (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(Cc3cc4ccccc4s3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MLHFOKQVSSVZEX-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3OS/c21-9-3-10-23-18-8-11-22(13-16(18)6-7-20(23)24)14-17-12-15-4-1-2-5-19(15)25-17/h1-2,4-5,12,16,18H,3,6-11,13-14,21H2/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 357.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-(1-benzothiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56890722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).