2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate

C23H29N3O4 — CID 137387022

IUPAC2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOCCOC(=O)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1
InChIInChI=1S/C23H29N3O4/c1-29-12-13-30-22(28)25-10-8-23(9-11-25)7-6-18(21(23)27)20-17-5-3-2-4-16(17)19-14-24-15-26(19)20/h2-5,14-15,18,20-21,27H,6-13H2,1H3/t18-,20+,21+/m0/s1
InChIKeyVTHJEGUIRFAGGD-CEWLAPEOSA-N
MW411.50 g/mol
LogP3.09
Rot. Bonds4

About 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate

2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 137387022) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID137387022
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOCCOC(=O)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1
InChIInChI=1S/C23H29N3O4/c1-29-12-13-30-22(28)25-10-8-23(9-11-25)7-6-18(21(23)27)20-17-5-3-2-4-16(17)19-14-24-15-26(19)20/h2-5,14-15,18,20-21,27H,6-13H2,1H3/t18-,20+,21+/m0/s1
InChIKeyVTHJEGUIRFAGGD-CEWLAPEOSA-N
XLogP3.09
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate
CID 148916551
(3S,4S)-4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylic acid
CID 137405946
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-sulfonamide
CID 137373726
tert-butyl (5R,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 153484868
(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
CID 146484794
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
1-[4-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl]ethanone
CID 146484752
tert-butyl N-[[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-8-azaspiro[4.5]decan-8-yl]sulfonyl]carbamate
CID 146484739
trans-(1R,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethylcyclopentan-1-ol
CID 137405749
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide;(2R,3S)-3-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 157198361

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate (CID 137387022) is 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate is COCCOC(=O)N1CCC2(CC[C@@H]([C@H]3c4ccccc4-c4cncn43)[C@H]2O)CC1.
What is the InChIKey of 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is VTHJEGUIRFAGGD-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-12-13-30-22(28)25-10-8-23(9-11-25)7-6-18(21(23)27)20-17-5-3-2-4-16(17)19-14-24-15-26(19)20/h2-5,14-15,18,20-21,27H,6-13H2,1H3/t18-,20+,21+/m0/s1.
What are the key properties of 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate?
2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S,4R)-4-hydroxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 137387022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).