N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide

C32H33N5O3 — CID 53493995

IUPACN-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NCCN(C)C)c4)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C32H33N5O3/c1-37(2)16-15-34-31(38)24-10-5-8-22(18-24)21-7-4-9-23(17-21)28-20-29(30-27(36-28)13-14-33-32(30)39)35-25-11-6-12-26(19-25)40-3/h4-12,17-20H,13-16H2,1-3H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyTUJRLHLOOYKAKH-UHFFFAOYSA-N
MW535.65 g/mol
LogP4.75
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide (PubChem CID 53493995) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
PubChem CID53493995
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NCCN(C)C)c4)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C32H33N5O3/c1-37(2)16-15-34-31(38)24-10-5-8-22(18-24)21-7-4-9-23(17-21)28-20-29(30-27(36-28)13-14-33-32(30)39)35-25-11-6-12-26(19-25)40-3/h4-12,17-20H,13-16H2,1-3H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyTUJRLHLOOYKAKH-UHFFFAOYSA-N
XLogP4.75
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide (CID 53493995) is N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide is COc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NCCN(C)C)c4)c3)nc3c2C(=O)NCC3)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The InChIKey is TUJRLHLOOYKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-37(2)16-15-34-31(38)24-10-5-8-22(18-24)21-7-4-9-23(17-21)28-20-29(30-27(36-28)13-14-33-32(30)39)35-25-11-6-12-26(19-25)40-3/h4-12,17-20H,13-16H2,1-3H3,(H,33,39)(H,34,38)(H,35,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 53493995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).