methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate

C22H25N3O3 — CID 135331248

IUPACmethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H25N3O3/c1-28-21(26)19(13-16-8-2-3-11-23-16)24-22(27)25-20-17-9-4-6-14(17)12-15-7-5-10-18(15)20/h2-3,8,11-12,19H,4-7,9-10,13H2,1H3,(H2,24,25,27)/t19-/m1/s1
InChIKeySDFAQJCSXBFMOV-LJQANCHMSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds5

About methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate (PubChem CID 135331248) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate
PubChem CID135331248
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H25N3O3/c1-28-21(26)19(13-16-8-2-3-11-23-16)24-22(27)25-20-17-9-4-6-14(17)12-15-7-5-10-18(15)20/h2-3,8,11-12,19H,4-7,9-10,13H2,1H3,(H2,24,25,27)/t19-/m1/s1
InChIKeySDFAQJCSXBFMOV-LJQANCHMSA-N
XLogP2.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate (CID 135331248) is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate?
The InChIKey is SDFAQJCSXBFMOV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-21(26)19(13-16-8-2-3-11-23-16)24-22(27)25-20-17-9-4-6-14(17)12-15-7-5-10-18(15)20/h2-3,8,11-12,19H,4-7,9-10,13H2,1H3,(H2,24,25,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate?
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate has a molecular weight of 379.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 135331248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).