1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one

C22H31N3O4 — CID 46956499

IUPAC1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCCOc1ncccc1C(=O)N1CCC[C@H]2CN(C(=O)CCC3CCCO3)C[C@H]21
InChIInChI=1S/C22H31N3O4/c1-2-28-21-18(8-3-11-23-21)22(27)25-12-4-6-16-14-24(15-19(16)25)20(26)10-9-17-7-5-13-29-17/h3,8,11,16-17,19H,2,4-7,9-10,12-15H2,1H3/t16-,17?,19+/m0/s1
InChIKeyNRSFBIIPPBFSBM-LVLJQFTKSA-N
MW401.51 g/mol
LogP2.50
Rot. Bonds6

About 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one

1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one (PubChem CID 46956499) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one
PubChem CID46956499
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCCOc1ncccc1C(=O)N1CCC[C@H]2CN(C(=O)CCC3CCCO3)C[C@H]21
InChIInChI=1S/C22H31N3O4/c1-2-28-21-18(8-3-11-23-21)22(27)25-12-4-6-16-14-24(15-19(16)25)20(26)10-9-17-7-5-13-29-17/h3,8,11,16-17,19H,2,4-7,9-10,12-15H2,1H3/t16-,17?,19+/m0/s1
InChIKeyNRSFBIIPPBFSBM-LVLJQFTKSA-N
XLogP2.50
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one with MolForge

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Related Compounds

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CID 119239609
(2-ethoxy-3-pyridinyl)-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 124949318
(2-ethoxy-3-pyridinyl)-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methanone
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(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 95271459
N-[[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methyl]butanamide
CID 51107687
N-[4,5-dimethyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-ethoxypyridine-3-carboxamide
CID 24899183
(2-ethoxy-3-pyridinyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97192067
(2-ethoxy-3-pyridinyl)-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 125006022
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
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CID 94821205

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one (CID 46956499) is 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one is CCOc1ncccc1C(=O)N1CCC[C@H]2CN(C(=O)CCC3CCCO3)C[C@H]21.
What is the InChIKey of 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one?
The InChIKey is NRSFBIIPPBFSBM-LVLJQFTKSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-2-28-21-18(8-3-11-23-21)22(27)25-12-4-6-16-14-24(15-19(16)25)20(26)10-9-17-7-5-13-29-17/h3,8,11,16-17,19H,2,4-7,9-10,12-15H2,1H3/t16-,17?,19+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one?
1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1-(2-ethoxypyridine-3-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 46956499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).