6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide

C23H29N5O4 — CID 66848364

IUPAC6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide
SMILESCC(CCNC1CCCc2cc(=O)[nH]cc21)n1cc(C(N)=O)cc(N2CCCC2=O)c1=O
InChIInChI=1S/C23H29N5O4/c1-14(7-8-25-18-5-2-4-15-11-20(29)26-12-17(15)18)28-13-16(22(24)31)10-19(23(28)32)27-9-3-6-21(27)30/h10-14,18,25H,2-9H2,1H3,(H2,24,31)(H,26,29)
InChIKeyPOLRVGNQKSNSHK-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.38
Rot. Bonds7

About 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide

6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide (PubChem CID 66848364) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide
PubChem CID66848364
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide
SMILESCC(CCNC1CCCc2cc(=O)[nH]cc21)n1cc(C(N)=O)cc(N2CCCC2=O)c1=O
InChIInChI=1S/C23H29N5O4/c1-14(7-8-25-18-5-2-4-15-11-20(29)26-12-17(15)18)28-13-16(22(24)31)10-19(23(28)32)27-9-3-6-21(27)30/h10-14,18,25H,2-9H2,1H3,(H2,24,31)(H,26,29)
InChIKeyPOLRVGNQKSNSHK-UHFFFAOYSA-N
XLogP1.38
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide (CID 66848364) is 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide is CC(CCNC1CCCc2cc(=O)[nH]cc21)n1cc(C(N)=O)cc(N2CCCC2=O)c1=O.
What is the InChIKey of 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide?
The InChIKey is POLRVGNQKSNSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-14(7-8-25-18-5-2-4-15-11-20(29)26-12-17(15)18)28-13-16(22(24)31)10-19(23(28)32)27-9-3-6-21(27)30/h10-14,18,25H,2-9H2,1H3,(H2,24,31)(H,26,29).
What are the key properties of 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide?
6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-(2-oxopyrrolidin-1-yl)-1-[4-[(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-8-yl)amino]butan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66848364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).