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

C33H27N5O2 — CID 53492943

IUPACN-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
SMILESO=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cncc5ccccc45)c4c(n3)CCNC4=O)c2)c1
InChIInChI=1S/C33H27N5O2/c39-32(36-25-11-12-25)23-9-4-7-21(16-23)20-6-3-8-22(15-20)28-17-29(31-27(37-28)13-14-35-33(31)40)38-30-19-34-18-24-5-1-2-10-26(24)30/h1-10,15-19,25H,11-14H2,(H,35,40)(H,36,39)(H,37,38)
InChIKeyNZPBQMMLBCTDKI-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.89
Rot. Bonds6

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

N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide (PubChem CID 53492943) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
PubChem CID53492943
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC NameN-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
SMILESO=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cncc5ccccc45)c4c(n3)CCNC4=O)c2)c1
InChIInChI=1S/C33H27N5O2/c39-32(36-25-11-12-25)23-9-4-7-21(16-23)20-6-3-8-22(15-20)28-17-29(31-27(37-28)13-14-35-33(31)40)38-30-19-34-18-24-5-1-2-10-26(24)30/h1-10,15-19,25H,11-14H2,(H,35,40)(H,36,39)(H,37,38)
InChIKeyNZPBQMMLBCTDKI-UHFFFAOYSA-N
XLogP5.89
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.89
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-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide (CID 53492943) is N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide is O=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cncc5ccccc45)c4c(n3)CCNC4=O)c2)c1.
What is the InChIKey of N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
The InChIKey is NZPBQMMLBCTDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c39-32(36-25-11-12-25)23-9-4-7-21(16-23)20-6-3-8-22(15-20)28-17-29(31-27(37-28)13-14-35-33(31)40)38-30-19-34-18-24-5-1-2-10-26(24)30/h1-10,15-19,25H,11-14H2,(H,35,40)(H,36,39)(H,37,38).
What are the key properties of N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide?
N-cyclopropyl-3-[3-[4-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 5.89, 6 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-(isoquinolin-4-ylamino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 53492943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).