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

C31H33N3O — CID 42434571

IUPAC(4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33N3O/c35-31-16-15-26-20-33(21-27-19-25-13-7-8-14-29(25)32-27)18-17-30(26)34(31)22-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,19,26,28,30,32H,15-18,20-22H2/t26-,30+/m1/s1
InChIKeyJXPNFJWFMGZSQD-VIZCGCQYSA-N
MW463.63 g/mol
LogP5.81
Rot. Bonds6

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

(4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 42434571) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is (4aR,8aS)-1-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID42434571
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name(4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33N3O/c35-31-16-15-26-20-33(21-27-19-25-13-7-8-14-29(25)32-27)18-17-30(26)34(31)22-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,19,26,28,30,32H,15-18,20-22H2/t26-,30+/m1/s1
InChIKeyJXPNFJWFMGZSQD-VIZCGCQYSA-N
XLogP5.81
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-1-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 42434571) is (4aR,8aS)-1-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JXPNFJWFMGZSQD-VIZCGCQYSA-N. The full InChI is InChI=1S/C31H33N3O/c35-31-16-15-26-20-33(21-27-19-25-13-7-8-14-29(25)32-27)18-17-30(26)34(31)22-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-14,19,26,28,30,32H,15-18,20-22H2/t26-,30+/m1/s1.
What are the key properties of (4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 463.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(2,2-diphenylethyl)-6-(1H-indol-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 42434571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).