3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea

C39H47N5O2 — CID 67632282

IUPAC3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea
SMILESC=CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(C#CCN(CC)CC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C39H47N5O2/c1-8-11-12-22-44(35-26-31-19-14-20-40-37(31)42-38(35)45)39(46)41-36-33(27(4)5)24-32(25-34(36)28(6)7)30-18-13-16-29(23-30)17-15-21-43(9-2)10-3/h8,13-14,16,18-20,23-28H,1,9-12,21-22H2,2-7H3,(H,41,46)(H,40,42,45)
InChIKeyMZTZKAQMNVJOTP-UHFFFAOYSA-N
MW617.84 g/mol
LogP8.53
Rot. Bonds12

About 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea

3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea (PubChem CID 67632282) has the molecular formula C39H47N5O2 and a molecular weight of 617.84 g/mol. Its IUPAC name is 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea.

Molecular Properties

Compound Name3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea
PubChem CID67632282
Molecular FormulaC39H47N5O2
Molecular Weight617.84 g/mol
Exact Mass617.37
IUPAC Name3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea
SMILESC=CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(C#CCN(CC)CC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C39H47N5O2/c1-8-11-12-22-44(35-26-31-19-14-20-40-37(31)42-38(35)45)39(46)41-36-33(27(4)5)24-32(25-34(36)28(6)7)30-18-13-16-29(23-30)17-15-21-43(9-2)10-3/h8,13-14,16,18-20,23-28H,1,9-12,21-22H2,2-7H3,(H,41,46)(H,40,42,45)
InChIKeyMZTZKAQMNVJOTP-UHFFFAOYSA-N
XLogP8.53
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea?
The IUPAC name of 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea (CID 67632282) is 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea.
What is the SMILES notation for 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea?
The canonical SMILES for 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea is C=CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(C#CCN(CC)CC)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea?
The InChIKey is MZTZKAQMNVJOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O2/c1-8-11-12-22-44(35-26-31-19-14-20-40-37(31)42-38(35)45)39(46)41-36-33(27(4)5)24-32(25-34(36)28(6)7)30-18-13-16-29(23-30)17-15-21-43(9-2)10-3/h8,13-14,16,18-20,23-28H,1,9-12,21-22H2,2-7H3,(H,41,46)(H,40,42,45).
What are the key properties of 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea?
3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea has a molecular weight of 617.84 g/mol, XLogP of 8.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-pent-4-enylurea is sourced from PubChem (CID 67632282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).