5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile

C26H29N5O — CID 144987374

IUPAC5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)nc3)nc(CC3CCCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C26H29N5O/c1-17-6-9-19(10-7-17)25-24(20-11-13-22(15-27)29-16-20)30-23(26(32)31(25)2)14-18-4-3-5-21(28)12-8-18/h6-7,9-11,13,16,18,21H,3-5,8,12,14,28H2,1-2H3
InChIKeyRDDHZJKKHARNOS-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.14
Rot. Bonds4

About 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile

5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 144987374) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile
PubChem CID144987374
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)nc3)nc(CC3CCCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C26H29N5O/c1-17-6-9-19(10-7-17)25-24(20-11-13-22(15-27)29-16-20)30-23(26(32)31(25)2)14-18-4-3-5-21(28)12-8-18/h6-7,9-11,13,16,18,21H,3-5,8,12,14,28H2,1-2H3
InChIKeyRDDHZJKKHARNOS-UHFFFAOYSA-N
XLogP4.14
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile (CID 144987374) is 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile is Cc1ccc(-c2c(-c3ccc(C#N)nc3)nc(CC3CCCC(N)CC3)c(=O)n2C)cc1.
What is the InChIKey of 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is RDDHZJKKHARNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-17-6-9-19(10-7-17)25-24(20-11-13-22(15-27)29-16-20)30-23(26(32)31(25)2)14-18-4-3-5-21(28)12-8-18/h6-7,9-11,13,16,18,21H,3-5,8,12,14,28H2,1-2H3.
What are the key properties of 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile?
5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 427.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-aminocycloheptyl)methyl]-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 144987374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).