3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C18H24N6O2 — CID 75260687

IUPAC3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1cc(NCC2CC3CCCCC3NC2=O)ccc1-n1cnnn1
InChIInChI=1S/C18H24N6O2/c1-26-17-9-14(6-7-16(17)24-11-20-22-23-24)19-10-13-8-12-4-2-3-5-15(12)21-18(13)25/h6-7,9,11-13,15,19H,2-5,8,10H2,1H3,(H,21,25)
InChIKeyUXPCXPLBLBVRGG-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.78
Rot. Bonds5

About 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 75260687) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID75260687
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1cc(NCC2CC3CCCCC3NC2=O)ccc1-n1cnnn1
InChIInChI=1S/C18H24N6O2/c1-26-17-9-14(6-7-16(17)24-11-20-22-23-24)19-10-13-8-12-4-2-3-5-15(12)21-18(13)25/h6-7,9,11-13,15,19H,2-5,8,10H2,1H3,(H,21,25)
InChIKeyUXPCXPLBLBVRGG-UHFFFAOYSA-N
XLogP1.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 75260687) is 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is COc1cc(NCC2CC3CCCCC3NC2=O)ccc1-n1cnnn1.
What is the InChIKey of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is UXPCXPLBLBVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-26-17-9-14(6-7-16(17)24-11-20-22-23-24)19-10-13-8-12-4-2-3-5-15(12)21-18(13)25/h6-7,9,11-13,15,19H,2-5,8,10H2,1H3,(H,21,25).
What are the key properties of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 356.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 75260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).