(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H31N3O3 — CID 163310388

IUPAC(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc[nH]c3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31N3O3/c1-14(2)8-9-19-16-11-15(18-6-3-7-20(26)25(18)19)12-24(13-16)22(28)17-5-4-10-23-21(17)27/h4-5,10,14-16,18-19H,3,6-9,11-13H2,1-2H3,(H,23,27)/t15-,16+,18+,19+/m1/s1
InChIKeyDNFCKGNDGHYLDI-NEPXVJNWSA-N
MW385.51 g/mol
LogP2.65
Rot. Bonds4

About (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163310388) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163310388
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc[nH]c3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31N3O3/c1-14(2)8-9-19-16-11-15(18-6-3-7-20(26)25(18)19)12-24(13-16)22(28)17-5-4-10-23-21(17)27/h4-5,10,14-16,18-19H,3,6-9,11-13H2,1-2H3,(H,23,27)/t15-,16+,18+,19+/m1/s1
InChIKeyDNFCKGNDGHYLDI-NEPXVJNWSA-N
XLogP2.65
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(4aR,8aS)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164635695
rel-(4aS,8aR)-6-[(5-chloro-2-hydroxy-3-pyridinyl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56902025
rel-(4aS,8aR)-6-[(2-hydroxy-6-methyl-3-pyridinyl)carbonyl]-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56907774
(4aS*,8aR*)-6-[(2-hydroxypyridin-3-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56915267
(4aS*,8aR*)-1-(3-methylbutyl)-6-[3-(2-oxopyridin-1(2H)-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70724530
1-methyl-2-oxo-N-(2-oxo-4-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)pyridine-3-carboxamide
CID 75278910
N-(3-ethyl-4-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 75279162
N-(3,4-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 75279416
1-methyl-2-oxo-N-(2-oxo-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)pyridine-3-carboxamide
CID 75280150
N-(4-ethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 75280399
6-(2-oxo-1H-pyridine-3-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 81619979
6-(1-Methyl-2-oxopyridine-4-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 81628739

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163310388) is (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc[nH]c3=O)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is DNFCKGNDGHYLDI-NEPXVJNWSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(2)8-9-19-16-11-15(18-6-3-7-20(26)25(18)19)12-24(13-16)22(28)17-5-4-10-23-21(17)27/h4-5,10,14-16,18-19H,3,6-9,11-13H2,1-2H3,(H,23,27)/t15-,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 385.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(3-methylbutyl)-11-(2-oxo-1H-pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163310388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).