3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

C40H47N5O3 — CID 67632760

IUPAC3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCC(C)CCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCCc3cccnc3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C40H47N5O3/c1-26(2)16-19-45(36-24-31-14-9-18-42-38(31)44-39(36)46)40(47)43-37-34(27(3)4)22-32(23-35(37)28(5)6)30-13-7-15-33(21-30)48-20-10-12-29-11-8-17-41-25-29/h7-9,11,13-15,17-18,21-28H,10,12,16,19-20H2,1-6H3,(H,43,47)(H,42,44,46)
InChIKeyHBJJJYCIDPAYOW-UHFFFAOYSA-N
MW645.85 g/mol
LogP9.33
Rot. Bonds13

About 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67632760) has the molecular formula C40H47N5O3 and a molecular weight of 645.85 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67632760
Molecular FormulaC40H47N5O3
Molecular Weight645.85 g/mol
Exact Mass645.37
IUPAC Name3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCC(C)CCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCCc3cccnc3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C40H47N5O3/c1-26(2)16-19-45(36-24-31-14-9-18-42-38(31)44-39(36)46)40(47)43-37-34(27(3)4)22-32(23-35(37)28(5)6)30-13-7-15-33(21-30)48-20-10-12-29-11-8-17-41-25-29/h7-9,11,13-15,17-18,21-28H,10,12,16,19-20H2,1-6H3,(H,43,47)(H,42,44,46)
InChIKeyHBJJJYCIDPAYOW-UHFFFAOYSA-N
XLogP9.33
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67632760) is 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CC(C)CCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCCc3cccnc3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is HBJJJYCIDPAYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O3/c1-26(2)16-19-45(36-24-31-14-9-18-42-38(31)44-39(36)46)40(47)43-37-34(27(3)4)22-32(23-35(37)28(5)6)30-13-7-15-33(21-30)48-20-10-12-29-11-8-17-41-25-29/h7-9,11,13-15,17-18,21-28H,10,12,16,19-20H2,1-6H3,(H,43,47)(H,42,44,46).
What are the key properties of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 645.85 g/mol, XLogP of 9.33, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyridin-3-ylpropoxy)phenyl]phenyl]-1-(3-methylbutyl)-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67632760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).