1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C31H41N3O6 — CID 110065851

IUPAC1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCCOc1cccc2c1OCCOCCN(C(=O)c1ccccc1OCCN1CCCC1=O)C[C@@H]1CCCN1C2
InChIInChI=1S/C31H41N3O6/c1-2-38-28-12-5-8-24-22-33-15-6-9-25(33)23-34(16-18-37-20-21-40-30(24)28)31(36)26-10-3-4-11-27(26)39-19-17-32-14-7-13-29(32)35/h3-5,8,10-12,25H,2,6-7,9,13-23H2,1H3/t25-/m0/s1
InChIKeyRMKWPKDASHIYPN-VWLOTQADSA-N
MW551.68 g/mol
LogP3.60
Rot. Bonds7

About 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 110065851) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID110065851
Molecular FormulaC31H41N3O6
Molecular Weight551.68 g/mol
Exact Mass551.30
IUPAC Name1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESCCOc1cccc2c1OCCOCCN(C(=O)c1ccccc1OCCN1CCCC1=O)C[C@@H]1CCCN1C2
InChIInChI=1S/C31H41N3O6/c1-2-38-28-12-5-8-24-22-33-15-6-9-25(33)23-34(16-18-37-20-21-40-30(24)28)31(36)26-10-3-4-11-27(26)39-19-17-32-14-7-13-29(32)35/h3-5,8,10-12,25H,2,6-7,9,13-23H2,1H3/t25-/m0/s1
InChIKeyRMKWPKDASHIYPN-VWLOTQADSA-N
XLogP3.60
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone
CID 110065852
1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110065869
N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110065847
1-[2-[2-[3-(2-methoxyphenyl)-4-methylpiperazine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132779090
1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773172
1-[2-(2-acetylphenoxy)ethyl]pyrrolidin-2-one
CID 62019351
1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 124990112
1-[2-[2-[(3R)-3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458474
1-[2-[2-[3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773003
1-[2-[(2R)-1-(2-ethoxybenzoyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 96574158
N-methyl-3-[(2S)-1-methyl-4-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]piperazin-2-yl]benzamide
CID 124941690
1-[2-[2-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110136351

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 110065851) is 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is CCOc1cccc2c1OCCOCCN(C(=O)c1ccccc1OCCN1CCCC1=O)C[C@@H]1CCCN1C2.
What is the InChIKey of 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is RMKWPKDASHIYPN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-2-38-28-12-5-8-24-22-33-15-6-9-25(33)23-34(16-18-37-20-21-40-30(24)28)31(36)26-10-3-4-11-27(26)39-19-17-32-14-7-13-29(32)35/h3-5,8,10-12,25H,2,6-7,9,13-23H2,1H3/t25-/m0/s1.
What are the key properties of 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 551.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 110065851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).