N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide

C39H46N6O3 — CID 22106430

IUPACN-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(C#CCN3CCCC3)c2)c2cccnc21
InChIInChI=1S/C39H46N6O3/c1-26(2)31-16-9-17-32(27(3)4)35(31)42-39(48)43-36-34(30-15-8-13-29(25-30)14-11-23-44-21-6-7-22-44)33-18-10-19-41-37(33)45(38(36)47)24-12-20-40-28(5)46/h8-10,13,15-19,25-27H,6-7,12,20-24H2,1-5H3,(H,40,46)(H2,42,43,48)
InChIKeyCTHRYEDFIYFZSS-UHFFFAOYSA-N
MW646.84 g/mol
LogP6.93
Rot. Bonds10

About N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide

N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide (PubChem CID 22106430) has the molecular formula C39H46N6O3 and a molecular weight of 646.84 g/mol. Its IUPAC name is N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide
PubChem CID22106430
Molecular FormulaC39H46N6O3
Molecular Weight646.84 g/mol
Exact Mass646.36
IUPAC NameN-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(C#CCN3CCCC3)c2)c2cccnc21
InChIInChI=1S/C39H46N6O3/c1-26(2)31-16-9-17-32(27(3)4)35(31)42-39(48)43-36-34(30-15-8-13-29(25-30)14-11-23-44-21-6-7-22-44)33-18-10-19-41-37(33)45(38(36)47)24-12-20-40-28(5)46/h8-10,13,15-19,25-27H,6-7,12,20-24H2,1-5H3,(H,40,46)(H2,42,43,48)
InChIKeyCTHRYEDFIYFZSS-UHFFFAOYSA-N
XLogP6.93
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide (CID 22106430) is N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide is CC(=O)NCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(C#CCN3CCCC3)c2)c2cccnc21.
What is the InChIKey of N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide?
The InChIKey is CTHRYEDFIYFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O3/c1-26(2)31-16-9-17-32(27(3)4)35(31)42-39(48)43-36-34(30-15-8-13-29(25-30)14-11-23-44-21-6-7-22-44)33-18-10-19-41-37(33)45(38(36)47)24-12-20-40-28(5)46/h8-10,13,15-19,25-27H,6-7,12,20-24H2,1-5H3,(H,40,46)(H2,42,43,48).
What are the key properties of N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide?
N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide has a molecular weight of 646.84 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-oxo-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-1,8-naphthyridin-1-yl]propyl]acetamide is sourced from PubChem (CID 22106430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).