2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H25N5O — CID 71731276

IUPAC2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CCCCC1
InChIInChI=1S/C22H25N5O/c1-13-21(25-14-6-3-2-4-7-14)27-20-15(8-5-9-18(20)24-13)19-12-16-17(26-19)10-11-23-22(16)28/h5,8-9,12,14,26H,2-4,6-7,10-11H2,1H3,(H,23,28)(H,25,27)
InChIKeyCNMCULKLLKXKPE-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.96
Rot. Bonds3

About 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71731276) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71731276
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CCCCC1
InChIInChI=1S/C22H25N5O/c1-13-21(25-14-6-3-2-4-7-14)27-20-15(8-5-9-18(20)24-13)19-12-16-17(26-19)10-11-23-22(16)28/h5,8-9,12,14,26H,2-4,6-7,10-11H2,1H3,(H,23,28)(H,25,27)
InChIKeyCNMCULKLLKXKPE-UHFFFAOYSA-N
XLogP3.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71731276) is 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is CNMCULKLLKXKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-13-21(25-14-6-3-2-4-7-14)27-20-15(8-5-9-18(20)24-13)19-12-16-17(26-19)10-11-23-22(16)28/h5,8-9,12,14,26H,2-4,6-7,10-11H2,1H3,(H,23,28)(H,25,27).
What are the key properties of 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 375.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylamino)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71731276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).