N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C23H33ClN2O3 — CID 172664130

IUPACN-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CCOc3cc(C)ccc3Cl)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C23H33ClN2O3/c1-15-3-6-20(24)22(9-15)28-8-7-26-12-18-10-21(25-16(2)27)23(11-19(18)13-26)29-14-17-4-5-17/h3,6,9,17-19,21,23H,4-5,7-8,10-14H2,1-2H3,(H,25,27)/t18-,19+,21-,23-/m1/s1
InChIKeyJNIHNUCLXJULBG-MHXAIHSWSA-N
MW420.98 g/mol
LogP3.67
Rot. Bonds8

About N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172664130) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172664130
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CCOc3cc(C)ccc3Cl)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C23H33ClN2O3/c1-15-3-6-20(24)22(9-15)28-8-7-26-12-18-10-21(25-16(2)27)23(11-19(18)13-26)29-14-17-4-5-17/h3,6,9,17-19,21,23H,4-5,7-8,10-14H2,1-2H3,(H,25,27)/t18-,19+,21-,23-/m1/s1
InChIKeyJNIHNUCLXJULBG-MHXAIHSWSA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658099
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663095
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
CID 172658558
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-furo[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667004
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172655236
(2R,6R)-4-[4-(2-chloro-5-methylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2182666
3-(2-chloro-5-methylphenoxy)-1-cyclopropylpropan-1-one
CID 92931184
1-[2-(2-chloro-5-methylphenoxy)ethyl]-N,N-dimethylpiperidin-3-amine
CID 142946036
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CID 44828222
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-cyclopentylurea
CID 112976796
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665565
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride
CID 172911591

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172664130) is N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(CCOc3cc(C)ccc3Cl)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is JNIHNUCLXJULBG-MHXAIHSWSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-15-3-6-20(24)22(9-15)28-8-7-26-12-18-10-21(25-16(2)27)23(11-19(18)13-26)29-14-17-4-5-17/h3,6,9,17-19,21,23H,4-5,7-8,10-14H2,1-2H3,(H,25,27)/t18-,19+,21-,23-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 420.98 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172664130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).