2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone

C18H28N4O — CID 163337594

IUPAC2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
SMILESCCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)CC1CCCC1
InChIInChI=1S/C18H28N4O/c1-2-5-16-19-20-17-11-14-8-9-15(12-21(16)17)22(14)18(23)10-13-6-3-4-7-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyVJZIYLXFZRPVRB-LSDHHAIUSA-N
MW316.45 g/mol
LogP2.73
Rot. Bonds4

About 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone

2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone (PubChem CID 163337594) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
PubChem CID163337594
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
SMILESCCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)CC1CCCC1
InChIInChI=1S/C18H28N4O/c1-2-5-16-19-20-17-11-14-8-9-15(12-21(16)17)22(14)18(23)10-13-6-3-4-7-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyVJZIYLXFZRPVRB-LSDHHAIUSA-N
XLogP2.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone (CID 163337594) is 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone is CCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The InChIKey is VJZIYLXFZRPVRB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-5-16-19-20-17-11-14-8-9-15(12-21(16)17)22(14)18(23)10-13-6-3-4-7-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone is sourced from PubChem (CID 163337594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).