[(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone

C24H31N3O4S — CID 137387182

IUPAC[(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESC=C/C=C\C1=C(C)c2cncn2[C@H]1[C@@H]1CC2(CCN(C(=O)C3CCS(=O)(=O)C3)CC2)[C@@H]1O
InChIInChI=1S/C24H31N3O4S/c1-3-4-5-18-16(2)20-13-25-15-27(20)21(18)19-12-24(22(19)28)7-9-26(10-8-24)23(29)17-6-11-32(30,31)14-17/h3-5,13,15,17,19,21-22,28H,1,6-12,14H2,2H3/b5-4-/t17?,19-,21+,22+/m0/s1
InChIKeyXZTKVPPJNLHBSL-YVWWLTQCSA-N
MW457.60 g/mol
LogP2.38
Rot. Bonds4

About [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone

[(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 137387182) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID137387182
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name[(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESC=C/C=C\C1=C(C)c2cncn2[C@H]1[C@@H]1CC2(CCN(C(=O)C3CCS(=O)(=O)C3)CC2)[C@@H]1O
InChIInChI=1S/C24H31N3O4S/c1-3-4-5-18-16(2)20-13-25-15-27(20)21(18)19-12-24(22(19)28)7-9-26(10-8-24)23(29)17-6-11-32(30,31)14-17/h3-5,13,15,17,19,21-22,28H,1,6-12,14H2,2H3/b5-4-/t17?,19-,21+,22+/m0/s1
InChIKeyXZTKVPPJNLHBSL-YVWWLTQCSA-N
XLogP2.38
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone with MolForge

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Related Compounds

tert-butyl N-[3-hydroxy-2-[7-methyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]spiro[3.5]nonan-7-yl]carbamate
CID 137387113
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
[(3S)-1,1-dioxothiolan-3-yl]-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125003549
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
2-[7-ethyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
CID 137387036
N-[1-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-7-yl]-1-oxopropan-2-yl]formamide
CID 146484747
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946
[(3S)-1,1-dioxothiolan-3-yl]-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 94168144
[(3R)-1,1-dioxothiolan-3-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 126428924
[(3R)-1,1-dioxothiolan-3-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 124954485
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 137387182) is [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone is C=C/C=C\C1=C(C)c2cncn2[C@H]1[C@@H]1CC2(CCN(C(=O)C3CCS(=O)(=O)C3)CC2)[C@@H]1O.
What is the InChIKey of [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is XZTKVPPJNLHBSL-YVWWLTQCSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-3-4-5-18-16(2)20-13-25-15-27(20)21(18)19-12-24(22(19)28)7-9-26(10-8-24)23(29)17-6-11-32(30,31)14-17/h3-5,13,15,17,19,21-22,28H,1,6-12,14H2,2H3/b5-4-/t17?,19-,21+,22+/m0/s1.
What are the key properties of [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone?
[(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 457.60 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(5S)-6-[(1Z)-buta-1,3-dienyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 137387182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).