(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

C24H40N4O5S — CID 166949070

IUPAC(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESCC1(C)CC2CN(C(=O)NCCO)C[C@H](CN2c2ccc(OCCCS(=O)(=O)CCN)cc2)C1
InChIInChI=1S/C24H40N4O5S/c1-24(2)14-19-16-27(23(30)26-9-10-29)18-21(15-24)28(17-19)20-4-6-22(7-5-20)33-11-3-12-34(31,32)13-8-25/h4-7,19,21,29H,3,8-18,25H2,1-2H3,(H,26,30)/t19-,21?/m1/s1
InChIKeyJVNPNMNGYWCIQO-YMBRHYMPSA-N
MW496.67 g/mol
LogP1.46
Rot. Bonds10

About (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (PubChem CID 166949070) has the molecular formula C24H40N4O5S and a molecular weight of 496.67 g/mol. Its IUPAC name is (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.

Molecular Properties

Compound Name(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
PubChem CID166949070
Molecular FormulaC24H40N4O5S
Molecular Weight496.67 g/mol
Exact Mass496.27
IUPAC Name(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESCC1(C)CC2CN(C(=O)NCCO)C[C@H](CN2c2ccc(OCCCS(=O)(=O)CCN)cc2)C1
InChIInChI=1S/C24H40N4O5S/c1-24(2)14-19-16-27(23(30)26-9-10-29)18-21(15-24)28(17-19)20-4-6-22(7-5-20)33-11-3-12-34(31,32)13-8-25/h4-7,19,21,29H,3,8-18,25H2,1-2H3,(H,26,30)/t19-,21?/m1/s1
InChIKeyJVNPNMNGYWCIQO-YMBRHYMPSA-N
XLogP1.46
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-aminoethylsulfonyl)ethyl]-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 162699541
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 155220578
(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220791
(1S,5S)-6-[4-(2-methoxyethoxy)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
CID 138543776
[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
CID 159489901
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001060
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide
CID 10228276
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
N-(1-adamantylmethyl)-5-[2-(2-aminoethylsulfonyl)ethoxy]-2-chlorobenzamide;hydrochloride
CID 10228275

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The IUPAC name of (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (CID 166949070) is (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.
What is the SMILES notation for (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The canonical SMILES for (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is CC1(C)CC2CN(C(=O)NCCO)C[C@H](CN2c2ccc(OCCCS(=O)(=O)CCN)cc2)C1.
What is the InChIKey of (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The InChIKey is JVNPNMNGYWCIQO-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H40N4O5S/c1-24(2)14-19-16-27(23(30)26-9-10-29)18-21(15-24)28(17-19)20-4-6-22(7-5-20)33-11-3-12-34(31,32)13-8-25/h4-7,19,21,29H,3,8-18,25H2,1-2H3,(H,26,30)/t19-,21?/m1/s1.
What are the key properties of (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
(5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide has a molecular weight of 496.67 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[4-[3-(2-aminoethylsulfonyl)propoxy]phenyl]-N-(2-hydroxyethyl)-7,7-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is sourced from PubChem (CID 166949070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).