2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate

C27H38N4O4 — CID 143653290

IUPAC2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate
SMILESCN[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)nc2)C1.COC(C)(C)C.O
InChIInChI=1S/C22H24N4O2.C5H12O.H2O/c1-23-18-9-11-25(15-18)19-7-8-21(24-14-19)26-12-10-20(13-22(26)27)28-16-17-5-3-2-4-6-17;1-5(2,3)6-4;/h2-8,10,12-14,18,23H,9,11,15-16H2,1H3;1-4H3;1H2/t18-;;/m1../s1
InChIKeyZQQJKOFRVKREQR-JPKZNVRTSA-N
MW482.63 g/mol
LogP3.22
Rot. Bonds6

About 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate

2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate (PubChem CID 143653290) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate
PubChem CID143653290
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate
SMILESCN[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)nc2)C1.COC(C)(C)C.O
InChIInChI=1S/C22H24N4O2.C5H12O.H2O/c1-23-18-9-11-25(15-18)19-7-8-21(24-14-19)26-12-10-20(13-22(26)27)28-16-17-5-3-2-4-6-17;1-5(2,3)6-4;/h2-8,10,12-14,18,23H,9,11,15-16H2,1H3;1-4H3;1H2/t18-;;/m1../s1
InChIKeyZQQJKOFRVKREQR-JPKZNVRTSA-N
XLogP3.22
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24968671
1-[6-[(3S)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24968323
1-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24963342
1-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 59704509
1-[6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24964039
tert-butyl 2-[5-(2-oxo-4-phenylmethoxy-1-pyridinyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 24966880
1-[6-[(3S)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24967972
1-[6-[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 59704425
1-[6-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 71104059
1-[6-[3-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 24964400
4-[(4-fluorophenyl)methoxy]-1-[6-[(3R,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyridin-2-one
CID 24965117
tert-butyl N-methyl-N-[3-methyl-1-[5-(2-oxo-4-phenylmethoxy-1-pyridinyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 24967614

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate?
The IUPAC name of 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate (CID 143653290) is 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate.
What is the SMILES notation for 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate?
The canonical SMILES for 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate is CN[C@@H]1CCN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)nc2)C1.COC(C)(C)C.O.
What is the InChIKey of 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate?
The InChIKey is ZQQJKOFRVKREQR-JPKZNVRTSA-N. The full InChI is InChI=1S/C22H24N4O2.C5H12O.H2O/c1-23-18-9-11-25(15-18)19-7-8-21(24-14-19)26-12-10-20(13-22(26)27)28-16-17-5-3-2-4-6-17;1-5(2,3)6-4;/h2-8,10,12-14,18,23H,9,11,15-16H2,1H3;1-4H3;1H2/t18-;;/m1../s1.
What are the key properties of 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate?
2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate has a molecular weight of 482.63 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;1-[5-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-phenylmethoxypyridin-2-one;hydrate is sourced from PubChem (CID 143653290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).