4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

About 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile

4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (PubChem CID 71058745) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name	4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
PubChem CID	71058745
Molecular Formula	C21H19N5O3
Molecular Weight	389.42 g/mol
Exact Mass	389.15
IUPAC Name	4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
SMILES	CC(C)C(=O)N1CC2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21
InChI	InChI=1S/C21H19N5O3/c1-11(2)19(27)24-10-12-7-16(24)18-20(28)26(21(29)25(12)18)17-9-23-15(8-22)13-5-3-4-6-14(13)17/h3-6,9,11-12,16,18H,7,10H2,1-2H3/t12?,16?,18-/m0/s1
InChIKey	QJQAPJOAWIHRPF-JIJFEZTESA-N
XLogP	1.88
TPSA	97.61 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?

The IUPAC name of 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile (CID 71058745) is 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile.

What is the SMILES notation for 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?

The canonical SMILES for 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is CC(C)C(=O)N1CC2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21.

What is the InChIKey of 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?

The InChIKey is QJQAPJOAWIHRPF-JIJFEZTESA-N. The full InChI is InChI=1S/C21H19N5O3/c1-11(2)19(27)24-10-12-7-16(24)18-20(28)26(21(29)25(12)18)17-9-23-15(8-22)13-5-3-4-6-14(13)17/h3-6,9,11-12,16,18H,7,10H2,1-2H3/t12?,16?,18-/m0/s1.

What are the key properties of 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile?

4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 71058745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).