formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate

About formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate

formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate (PubChem CID 171317280) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name	formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate
PubChem CID	171317280
Molecular Formula	C20H27N3O6
Molecular Weight	405.45 g/mol
Exact Mass	405.19
IUPAC Name	formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate
SMILES	COC(=O)c1ccc(C(=O)N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)nc1.O=CO
InChI	InChI=1S/C19H25N3O4.CH2O2/c1-21(2)9-13-14-10-22(11-19(14)7-6-16(13)26-19)17(23)15-5-4-12(8-20-15)18(24)25-3;2-1-3/h4-5,8,13-14,16H,6-7,9-11H2,1-3H3;1H,(H,2,3)/t13-,14+,16+,19+;/m1./s1
InChIKey	KKGBTASUDWOHAZ-UWINFMFUSA-N
XLogP	0.75
TPSA	109.27 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate?

The IUPAC name of formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate (CID 171317280) is formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate.

What is the SMILES notation for formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate?

The canonical SMILES for formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)nc1.O=CO.

What is the InChIKey of formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate?

The InChIKey is KKGBTASUDWOHAZ-UWINFMFUSA-N. The full InChI is InChI=1S/C19H25N3O4.CH2O2/c1-21(2)9-13-14-10-22(11-19(14)7-6-16(13)26-19)17(23)15-5-4-12(8-20-15)18(24)25-3;2-1-3/h4-5,8,13-14,16H,6-7,9-11H2,1-3H3;1H,(H,2,3)/t13-,14+,16+,19+;/m1./s1.

What are the key properties of formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate?

formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 171317280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).