2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

C16H22N4O — CID 66212034

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESNC(=O)c1cc2c(nc1N1CC3CNCC3C1)CCCC2
InChIInChI=1S/C16H22N4O/c17-15(21)13-5-10-3-1-2-4-14(10)19-16(13)20-8-11-6-18-7-12(11)9-20/h5,11-12,18H,1-4,6-9H2,(H2,17,21)
InChIKeyPLBYTHJPVUNHLG-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.71
Rot. Bonds2

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 66212034) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID66212034
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESNC(=O)c1cc2c(nc1N1CC3CNCC3C1)CCCC2
InChIInChI=1S/C16H22N4O/c17-15(21)13-5-10-3-1-2-4-14(10)19-16(13)20-8-11-6-18-7-12(11)9-20/h5,11-12,18H,1-4,6-9H2,(H2,17,21)
InChIKeyPLBYTHJPVUNHLG-UHFFFAOYSA-N
XLogP0.71
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide (CID 66212034) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide is NC(=O)c1cc2c(nc1N1CC3CNCC3C1)CCCC2.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is PLBYTHJPVUNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-15(21)13-5-10-3-1-2-4-14(10)19-16(13)20-8-11-6-18-7-12(11)9-20/h5,11-12,18H,1-4,6-9H2,(H2,17,21).
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 66212034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).