(4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C22H37N3O3S — CID 42519287

IUPAC(4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOCCCn1c(CN2CC[C@@H]3CCCC[C@H]3C2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C22H37N3O3S/c1-28-14-6-12-25-20(15-23-22(25)29(26,27)21-9-4-5-10-21)17-24-13-11-18-7-2-3-8-19(18)16-24/h15,18-19,21H,2-14,16-17H2,1H3/t18-,19-/m0/s1
InChIKeyFHKWKRDHNOMAGZ-OALUTQOASA-N
MW423.62 g/mol
LogP3.65
Rot. Bonds8

About (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 42519287) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID42519287
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name(4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOCCCn1c(CN2CC[C@@H]3CCCC[C@H]3C2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C22H37N3O3S/c1-28-14-6-12-25-20(15-23-22(25)29(26,27)21-9-4-5-10-21)17-24-13-11-18-7-2-3-8-19(18)16-24/h15,18-19,21H,2-14,16-17H2,1H3/t18-,19-/m0/s1
InChIKeyFHKWKRDHNOMAGZ-OALUTQOASA-N
XLogP3.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 42517541
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}isoxazolidine
CID 42594408
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine
CID 28309810
4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)thiomorpholine
CID 28811598
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}methanamine
CID 30722304
({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)dimethylamine
CID 42097491
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine
CID 42196262
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-ethylethanamine
CID 42197608
1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}azocane
CID 42455147
[1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinyl]methanol
CID 42512854

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 42519287) is (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is COCCCn1c(CN2CC[C@@H]3CCCC[C@H]3C2)cnc1S(=O)(=O)C1CCCC1.
What is the InChIKey of (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is FHKWKRDHNOMAGZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-28-14-6-12-25-20(15-23-22(25)29(26,27)21-9-4-5-10-21)17-24-13-11-18-7-2-3-8-19(18)16-24/h15,18-19,21H,2-14,16-17H2,1H3/t18-,19-/m0/s1.
What are the key properties of (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 423.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 42519287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).