5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile

C52H46N10O2 — CID 139056844

IUPAC5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc1.COc1ccc(-c2cc(-c3ccccc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc1
InChIInChI=1S/2C26H23N5O/c2*1-32-19-11-9-17(10-12-19)20-15-22(18-7-3-2-4-8-18)29-24-21(16-27)26(30-25(28)23(20)24)31-13-5-6-14-31/h2*2-4,7-12,15H,5-6,13-14H2,1H3,(H2,28,30)
InChIKeyQKMZCYKIGOEZOK-UHFFFAOYSA-N
MW843.01 g/mol
LogP10.05
Rot. Bonds8

About 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile

5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile (PubChem CID 139056844) has the molecular formula C52H46N10O2 and a molecular weight of 843.01 g/mol. Its IUPAC name is 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
PubChem CID139056844
Molecular FormulaC52H46N10O2
Molecular Weight843.01 g/mol
Exact Mass842.38
IUPAC Name5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc1.COc1ccc(-c2cc(-c3ccccc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc1
InChIInChI=1S/2C26H23N5O/c2*1-32-19-11-9-17(10-12-19)20-15-22(18-7-3-2-4-8-18)29-24-21(16-27)26(30-25(28)23(20)24)31-13-5-6-14-31/h2*2-4,7-12,15H,5-6,13-14H2,1H3,(H2,28,30)
InChIKeyQKMZCYKIGOEZOK-UHFFFAOYSA-N
XLogP10.05
TPSA176.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile?
The IUPAC name of 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile (CID 139056844) is 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile.
What is the SMILES notation for 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile?
The canonical SMILES for 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc1.COc1ccc(-c2cc(-c3ccccc3)nc3c(C#N)c(N4CCCC4)nc(N)c23)cc1.
What is the InChIKey of 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile?
The InChIKey is QKMZCYKIGOEZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23N5O/c2*1-32-19-11-9-17(10-12-19)20-15-22(18-7-3-2-4-8-18)29-24-21(16-27)26(30-25(28)23(20)24)31-13-5-6-14-31/h2*2-4,7-12,15H,5-6,13-14H2,1H3,(H2,28,30).
What are the key properties of 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile?
5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile has a molecular weight of 843.01 g/mol, XLogP of 10.05, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-methoxyphenyl)-2-phenyl-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile is sourced from PubChem (CID 139056844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).