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

C20H28N6O2 — CID 75260387

IUPAC3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1cc(NCC2CC3CC(C)C(C)CC3NC2=O)ccc1-n1cnnn1
InChIInChI=1S/C20H28N6O2/c1-12-6-14-8-15(20(27)23-17(14)7-13(12)2)10-21-16-4-5-18(19(9-16)28-3)26-11-22-24-25-26/h4-5,9,11-15,17,21H,6-8,10H2,1-3H3,(H,23,27)
InChIKeyDTVZKLZCSIBPEK-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.27
Rot. Bonds5

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

3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 75260387) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-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]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID75260387
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCOc1cc(NCC2CC3CC(C)C(C)CC3NC2=O)ccc1-n1cnnn1
InChIInChI=1S/C20H28N6O2/c1-12-6-14-8-15(20(27)23-17(14)7-13(12)2)10-21-16-4-5-18(19(9-16)28-3)26-11-22-24-25-26/h4-5,9,11-15,17,21H,6-8,10H2,1-3H3,(H,23,27)
InChIKeyDTVZKLZCSIBPEK-UHFFFAOYSA-N
XLogP2.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 46952127
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46958630
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6-methyl-1H-quinolin-2-one
CID 46958631
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-1H-quinolin-2-one
CID 118955638
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 75260688
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 145866756
6-chloro-3-({[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-
CID 145866767
3-({[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-
CID 75260687
1-acetyl-N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 131892715
(4R)-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 164630955
4-(4-fluorophenyl)-N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]butanamide
CID 131912508
2-(4-fluorophenyl)-N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-2-piperidin-1-ylacetamide
CID 131945222

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-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]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 75260387) is 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-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]-6,7-dimethyl-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]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is COc1cc(NCC2CC3CC(C)C(C)CC3NC2=O)ccc1-n1cnnn1.
What is the InChIKey of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is DTVZKLZCSIBPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-12-6-14-8-15(20(27)23-17(14)7-13(12)2)10-21-16-4-5-18(19(9-16)28-3)26-11-22-24-25-26/h4-5,9,11-15,17,21H,6-8,10H2,1-3H3,(H,23,27).
What are the key properties of 3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[[3-methoxy-4-(tetrazol-1-yl)anilino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 384.48 g/mol, XLogP of 2.27, 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]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 75260387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).