ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate

C29H36N4O4 — CID 59899145

IUPACethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate
SMILESCCOC(=O)CC(CCCN1C(=O)[C@@H](CCc2ccc3cccnc3n2)CC1C)c1ccc(OC)nc1
InChIInChI=1S/C29H36N4O4/c1-4-37-27(34)18-22(24-11-14-26(36-3)31-19-24)8-6-16-33-20(2)17-23(29(33)35)10-13-25-12-9-21-7-5-15-30-28(21)32-25/h5,7,9,11-12,14-15,19-20,22-23H,4,6,8,10,13,16-18H2,1-3H3/t20?,22?,23-/m0/s1
InChIKeyKKGRPJLTDCZLEK-SDVLMSEASA-N
MW504.63 g/mol
LogP4.72
Rot. Bonds12

About ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate

ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate (PubChem CID 59899145) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate
PubChem CID59899145
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nameethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate
SMILESCCOC(=O)CC(CCCN1C(=O)[C@@H](CCc2ccc3cccnc3n2)CC1C)c1ccc(OC)nc1
InChIInChI=1S/C29H36N4O4/c1-4-37-27(34)18-22(24-11-14-26(36-3)31-19-24)8-6-16-33-20(2)17-23(29(33)35)10-13-25-12-9-21-7-5-15-30-28(21)32-25/h5,7,9,11-12,14-15,19-20,22-23H,4,6,8,10,13,16-18H2,1-3H3/t20?,22?,23-/m0/s1
InChIKeyKKGRPJLTDCZLEK-SDVLMSEASA-N
XLogP4.72
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate?
The IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate (CID 59899145) is ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate?
The canonical SMILES for ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate is CCOC(=O)CC(CCCN1C(=O)[C@@H](CCc2ccc3cccnc3n2)CC1C)c1ccc(OC)nc1.
What is the InChIKey of ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate?
The InChIKey is KKGRPJLTDCZLEK-SDVLMSEASA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-37-27(34)18-22(24-11-14-26(36-3)31-19-24)8-6-16-33-20(2)17-23(29(33)35)10-13-25-12-9-21-7-5-15-30-28(21)32-25/h5,7,9,11-12,14-15,19-20,22-23H,4,6,8,10,13,16-18H2,1-3H3/t20?,22?,23-/m0/s1.
What are the key properties of ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate?
ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate has a molecular weight of 504.63 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methoxy-3-pyridinyl)-6-[(3S)-5-methyl-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 59899145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).