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

C31H28N4O3 — CID 53494537

IUPACN-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NC5CC5)c4)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C31H28N4O3/c1-38-25-10-4-9-24(17-25)33-28-18-27(35-26-13-14-32-31(37)29(26)28)21-7-2-5-19(15-21)20-6-3-8-22(16-20)30(36)34-23-11-12-23/h2-10,15-18,23H,11-14H2,1H3,(H,32,37)(H,33,35)(H,34,36)
InChIKeySDSCBSVZYGVLQF-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.35
Rot. Bonds7

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

N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide (PubChem CID 53494537) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
PubChem CID53494537
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC NameN-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
SMILESCOc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NC5CC5)c4)c3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C31H28N4O3/c1-38-25-10-4-9-24(17-25)33-28-18-27(35-26-13-14-32-31(37)29(26)28)21-7-2-5-19(15-21)20-6-3-8-22(16-20)30(36)34-23-11-12-23/h2-10,15-18,23H,11-14H2,1H3,(H,32,37)(H,33,35)(H,34,36)
InChIKeySDSCBSVZYGVLQF-UHFFFAOYSA-N
XLogP5.35
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide (CID 53494537) is N-cyclopropyl-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-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-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)NC5CC5)c4)c3)nc3c2C(=O)NCC3)c1.
What is the InChIKey of N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The InChIKey is SDSCBSVZYGVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-38-25-10-4-9-24(17-25)33-28-18-27(35-26-13-14-32-31(37)29(26)28)21-7-2-5-19(15-21)20-6-3-8-22(16-20)30(36)34-23-11-12-23/h2-10,15-18,23H,11-14H2,1H3,(H,32,37)(H,33,35)(H,34,36).
What are the key properties of N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 53494537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).