2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate

C40H44N4O5 — CID 67631560

IUPAC2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCc3ccccc3)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
InChIInChI=1S/C40H44N4O5/c1-26(2)34-23-32(30-15-9-17-33(22-30)49-21-20-48-28(5)45)24-35(27(3)4)37(34)42-40(47)44(19-11-14-29-12-7-6-8-13-29)36-25-31-16-10-18-41-38(31)43-39(36)46/h6-10,12-13,15-18,22-27H,11,14,19-21H2,1-5H3,(H,42,47)(H,41,43,46)
InChIKeyAYHGXTHWQLGVAJ-UHFFFAOYSA-N
MW660.82 g/mol
LogP8.45
Rot. Bonds13

About 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate

2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate (PubChem CID 67631560) has the molecular formula C40H44N4O5 and a molecular weight of 660.82 g/mol. Its IUPAC name is 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate
PubChem CID67631560
Molecular FormulaC40H44N4O5
Molecular Weight660.82 g/mol
Exact Mass660.33
IUPAC Name2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCc3ccccc3)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
InChIInChI=1S/C40H44N4O5/c1-26(2)34-23-32(30-15-9-17-33(22-30)49-21-20-48-28(5)45)24-35(27(3)4)37(34)42-40(47)44(19-11-14-29-12-7-6-8-13-29)36-25-31-16-10-18-41-38(31)43-39(36)46/h6-10,12-13,15-18,22-27H,11,14,19-21H2,1-5H3,(H,42,47)(H,41,43,46)
InChIKeyAYHGXTHWQLGVAJ-UHFFFAOYSA-N
XLogP8.45
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate (CID 67631560) is 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate is CC(=O)OCCOc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCc3ccccc3)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1.
What is the InChIKey of 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate?
The InChIKey is AYHGXTHWQLGVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O5/c1-26(2)34-23-32(30-15-9-17-33(22-30)49-21-20-48-28(5)45)24-35(27(3)4)37(34)42-40(47)44(19-11-14-29-12-7-6-8-13-29)36-25-31-16-10-18-41-38(31)43-39(36)46/h6-10,12-13,15-18,22-27H,11,14,19-21H2,1-5H3,(H,42,47)(H,41,43,46).
What are the key properties of 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate?
2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate has a molecular weight of 660.82 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-oxo-1H-1,8-naphthyridin-3-yl)-(3-phenylpropyl)carbamoyl]amino]-3,5-di(propan-2-yl)phenyl]phenoxy]ethyl acetate is sourced from PubChem (CID 67631560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).