formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

C25H39N3O6 — CID 166598185

IUPACformic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2CCCC[C@@H]32)cc(=O)[nH]1.O=CO.O=CO
InChIInChI=1S/C23H35N3O2.2CH2O2/c1-15(2)7-8-21-19-11-18(20-6-4-5-9-26(20)21)13-25(14-19)23(28)17-10-16(3)24-22(27)12-17;2*2-1-3/h10,12,15,18-21H,4-9,11,13-14H2,1-3H3,(H,24,27);2*1H,(H,2,3)/t18-,19+,20+,21+;;/m1../s1
InChIKeyHWXSOVVGVWUACC-CHKDOODUSA-N
MW477.60 g/mol
LogP2.84
Rot. Bonds4

About formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 166598185) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Nameformic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
PubChem CID166598185
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nameformic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2CCCC[C@@H]32)cc(=O)[nH]1.O=CO.O=CO
InChIInChI=1S/C23H35N3O2.2CH2O2/c1-15(2)7-8-21-19-11-18(20-6-4-5-9-26(20)21)13-25(14-19)23(28)17-10-16(3)24-22(27)12-17;2*2-1-3/h10,12,15,18-21H,4-9,11,13-14H2,1-3H3,(H,24,27);2*1H,(H,2,3)/t18-,19+,20+,21+;;/m1../s1
InChIKeyHWXSOVVGVWUACC-CHKDOODUSA-N
XLogP2.84
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163310373
[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 163312935
formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 166598317
(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 165418030
[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
CID 166598134
formic acid;[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166598337
formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171316614
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 165426585
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
4-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 138383179
[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone;formic acid
CID 171338655
6-methyl-4-(1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-1H-pyridin-2-one
CID 138385101

Frequently Asked Questions

What is the IUPAC name of formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The IUPAC name of formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (CID 166598185) is formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is Cc1cc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)N2CCCC[C@@H]32)cc(=O)[nH]1.O=CO.O=CO.
What is the InChIKey of formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is HWXSOVVGVWUACC-CHKDOODUSA-N. The full InChI is InChI=1S/C23H35N3O2.2CH2O2/c1-15(2)7-8-21-19-11-18(20-6-4-5-9-26(20)21)13-25(14-19)23(28)17-10-16(3)24-22(27)12-17;2*2-1-3/h10,12,15,18-21H,4-9,11,13-14H2,1-3H3,(H,24,27);2*1H,(H,2,3)/t18-,19+,20+,21+;;/m1../s1.
What are the key properties of formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one has a molecular weight of 477.60 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 166598185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).