N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide

C39H48N6O3 — CID 67631556

IUPACN-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide
SMILESCCN(CC)CC#Cc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCNC(C)=O)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
InChIInChI=1S/C39H48N6O3/c1-8-44(9-2)20-12-15-29-14-10-16-30(22-29)32-23-33(26(3)4)36(34(24-32)27(5)6)42-39(48)45(21-13-19-40-28(7)46)35-25-31-17-11-18-41-37(31)43-38(35)47/h10-11,14,16-18,22-27H,8-9,13,19-21H2,1-7H3,(H,40,46)(H,42,48)(H,41,43,47)
InChIKeyLGVVIPMUMNEQTP-UHFFFAOYSA-N
MW648.85 g/mol
LogP7.09
Rot. Bonds12

About N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide

N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide (PubChem CID 67631556) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide
PubChem CID67631556
Molecular FormulaC39H48N6O3
Molecular Weight648.85 g/mol
Exact Mass648.38
IUPAC NameN-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide
SMILESCCN(CC)CC#Cc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCNC(C)=O)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1
InChIInChI=1S/C39H48N6O3/c1-8-44(9-2)20-12-15-29-14-10-16-30(22-29)32-23-33(26(3)4)36(34(24-32)27(5)6)42-39(48)45(21-13-19-40-28(7)46)35-25-31-17-11-18-41-37(31)43-38(35)47/h10-11,14,16-18,22-27H,8-9,13,19-21H2,1-7H3,(H,40,46)(H,42,48)(H,41,43,47)
InChIKeyLGVVIPMUMNEQTP-UHFFFAOYSA-N
XLogP7.09
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide?
The IUPAC name of N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide (CID 67631556) is N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide?
The canonical SMILES for N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide is CCN(CC)CC#Cc1cccc(-c2cc(C(C)C)c(NC(=O)N(CCCNC(C)=O)c3cc4cccnc4[nH]c3=O)c(C(C)C)c2)c1.
What is the InChIKey of N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide?
The InChIKey is LGVVIPMUMNEQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O3/c1-8-44(9-2)20-12-15-29-14-10-16-30(22-29)32-23-33(26(3)4)36(34(24-32)27(5)6)42-39(48)45(21-13-19-40-28(7)46)35-25-31-17-11-18-41-37(31)43-38(35)47/h10-11,14,16-18,22-27H,8-9,13,19-21H2,1-7H3,(H,40,46)(H,42,48)(H,41,43,47).
What are the key properties of N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide?
N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide has a molecular weight of 648.85 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-[3-(diethylamino)prop-1-ynyl]phenyl]-2,6-di(propan-2-yl)phenyl]carbamoyl-(2-oxo-1H-1,8-naphthyridin-3-yl)amino]propyl]acetamide is sourced from PubChem (CID 67631556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).