(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C22H32N4O5 — CID 171707373

IUPAC(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCOc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)cn1.O=CO
InChIInChI=1S/C21H30N4O3.CH2O2/c1-23(2)13-18-16-9-15(17-5-4-6-20(26)25(17)18)11-24(12-16)21(27)14-7-8-19(28-3)22-10-14;2-1-3/h7-8,10,15-18H,4-6,9,11-13H2,1-3H3;1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyGBEQCTPEJATBCN-BTHRPWOVSA-N
MW432.52 g/mol
LogP1.19
Rot. Bonds4

About (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 171707373) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID171707373
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESCOc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)cn1.O=CO
InChIInChI=1S/C21H30N4O3.CH2O2/c1-23(2)13-18-16-9-15(17-5-4-6-20(26)25(17)18)11-24(12-16)21(27)14-7-8-19(28-3)22-10-14;2-1-3/h7-8,10,15-18H,4-6,9,11-13H2,1-3H3;1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyGBEQCTPEJATBCN-BTHRPWOVSA-N
XLogP1.19
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1H-indole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169421107
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412847
(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195206
(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598772
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 66052386
[4-[(dimethylamino)methyl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(6-methoxy-3-pyridinyl)methanone
CID 91927468
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129367707
[(3R)-3-aminopyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 129493227
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171338962
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27661534

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 171707373) is (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)cn1.O=CO.
What is the InChIKey of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is GBEQCTPEJATBCN-BTHRPWOVSA-N. The full InChI is InChI=1S/C21H30N4O3.CH2O2/c1-23(2)13-18-16-9-15(17-5-4-6-20(26)25(17)18)11-24(12-16)21(27)14-7-8-19(28-3)22-10-14;2-1-3/h7-8,10,15-18H,4-6,9,11-13H2,1-3H3;1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1.
What are the key properties of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 432.52 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 171707373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).