2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide

C39H39N5O4S — CID 177135470

IUPAC2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide
SMILESC=C(CN(C)c1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C)C(=O)NC1C2CC3CCC3C21
InChIInChI=1S/C39H39N5O4S/c1-22-5-13-29(19-34(22)43(3)21-23(2)39(46)41-37-32-18-26-8-14-30(26)36(32)37)44-35(45)16-10-27-20-40-33-15-9-25(17-31(33)38(27)44)24-6-11-28(12-7-24)42-49(4,47)48/h5-7,9-13,15-17,19-20,26,30,32,36-37,42H,2,8,14,18,21H2,1,3-4H3,(H,41,46)
InChIKeyHKHCKDUNOWLTNM-UHFFFAOYSA-N
MW673.84 g/mol
LogP6.04
Rot. Bonds9

About 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide

2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide (PubChem CID 177135470) has the molecular formula C39H39N5O4S and a molecular weight of 673.84 g/mol. Its IUPAC name is 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide
PubChem CID177135470
Molecular FormulaC39H39N5O4S
Molecular Weight673.84 g/mol
Exact Mass673.27
IUPAC Name2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide
SMILESC=C(CN(C)c1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C)C(=O)NC1C2CC3CCC3C21
InChIInChI=1S/C39H39N5O4S/c1-22-5-13-29(19-34(22)43(3)21-23(2)39(46)41-37-32-18-26-8-14-30(26)36(32)37)44-35(45)16-10-27-20-40-33-15-9-25(17-31(33)38(27)44)24-6-11-28(12-7-24)42-49(4,47)48/h5-7,9-13,15-17,19-20,26,30,32,36-37,42H,2,8,14,18,21H2,1,3-4H3,(H,41,46)
InChIKeyHKHCKDUNOWLTNM-UHFFFAOYSA-N
XLogP6.04
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide?
The IUPAC name of 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide (CID 177135470) is 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide.
What is the SMILES notation for 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide?
The canonical SMILES for 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide is C=C(CN(C)c1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C)C(=O)NC1C2CC3CCC3C21.
What is the InChIKey of 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide?
The InChIKey is HKHCKDUNOWLTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O4S/c1-22-5-13-29(19-34(22)43(3)21-23(2)39(46)41-37-32-18-26-8-14-30(26)36(32)37)44-35(45)16-10-27-20-40-33-15-9-25(17-31(33)38(27)44)24-6-11-28(12-7-24)42-49(4,47)48/h5-7,9-13,15-17,19-20,26,30,32,36-37,42H,2,8,14,18,21H2,1,3-4H3,(H,41,46).
What are the key properties of 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide?
2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide has a molecular weight of 673.84 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-N,2-dimethylanilino]methyl]-N-[(3S)-3-tricyclo[4.2.0.02,4]octanyl]prop-2-enamide is sourced from PubChem (CID 177135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).