6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide

C21H30N6O3 — CID 162370431

IUPAC6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)nc1
InChIInChI=1S/C21H30N6O3/c22-20(29)14-5-7-18(23-13-14)26-9-11-27(12-10-26)19(28)8-6-17-24-16-4-2-1-3-15(16)21(30)25-17/h5,7,13,15-17,24H,1-4,6,8-12H2,(H2,22,29)(H,25,30)
InChIKeyDTFXMVJEIFLGGW-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.21
Rot. Bonds5

About 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide

6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 162370431) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID162370431
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)nc1
InChIInChI=1S/C21H30N6O3/c22-20(29)14-5-7-18(23-13-14)26-9-11-27(12-10-26)19(28)8-6-17-24-16-4-2-1-3-15(16)21(30)25-17/h5,7,13,15-17,24H,1-4,6,8-12H2,(H2,22,29)(H,25,30)
InChIKeyDTFXMVJEIFLGGW-UHFFFAOYSA-N
XLogP0.21
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 162370431) is 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide is NC(=O)c1ccc(N2CCN(C(=O)CCC3NC(=O)C4CCCCC4N3)CC2)nc1.
What is the InChIKey of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is DTFXMVJEIFLGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c22-20(29)14-5-7-18(23-13-14)26-9-11-27(12-10-26)19(28)8-6-17-24-16-4-2-1-3-15(16)21(30)25-17/h5,7,13,15-17,24H,1-4,6,8-12H2,(H2,22,29)(H,25,30).
What are the key properties of 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide?
6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162370431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).