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

C22H31N3O2 — CID 29088226

IUPAC(4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCOCCCN1C(=O)CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]21
InChIInChI=1S/C22H31N3O2/c1-2-27-13-5-11-25-21-10-12-24(15-18(21)8-9-22(25)26)16-19-14-17-6-3-4-7-20(17)23-19/h3-4,6-7,14,18,21,23H,2,5,8-13,15-16H2,1H3/t18-,21+/m1/s1
InChIKeySZDGOWZUKMBJQQ-NQIIRXRSSA-N
MW369.51 g/mol
LogP3.41
Rot. Bonds7

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

(4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 29088226) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID29088226
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCOCCCN1C(=O)CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]21
InChIInChI=1S/C22H31N3O2/c1-2-27-13-5-11-25-21-10-12-24(15-18(21)8-9-22(25)26)16-19-14-17-6-3-4-7-20(17)23-19/h3-4,6-7,14,18,21,23H,2,5,8-13,15-16H2,1H3/t18-,21+/m1/s1
InChIKeySZDGOWZUKMBJQQ-NQIIRXRSSA-N
XLogP3.41
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-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 (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 29088226) is (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCOCCCN1C(=O)CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is SZDGOWZUKMBJQQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-2-27-13-5-11-25-21-10-12-24(15-18(21)8-9-22(25)26)16-19-14-17-6-3-4-7-20(17)23-19/h3-4,6-7,14,18,21,23H,2,5,8-13,15-16H2,1H3/t18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 369.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-ethoxypropyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 29088226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).