2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide

C25H29N3O3 — CID 171914485

IUPAC2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
SMILESCOc1ccc([C@H]2[C@H]3CN(CC(N)=O)C[C@H]3CN2C(=O)C2Cc3ccccc3C2)cc1
InChIInChI=1S/C25H29N3O3/c1-31-21-8-6-16(7-9-21)24-22-14-27(15-23(26)29)12-20(22)13-28(24)25(30)19-10-17-4-2-3-5-18(17)11-19/h2-9,19-20,22,24H,10-15H2,1H3,(H2,26,29)/t20-,22-,24-/m0/s1
InChIKeyNSLFBPLEBDEZQR-SSPYTLHUSA-N
MW419.53 g/mol
LogP2.03
Rot. Bonds5

About 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide

2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide (PubChem CID 171914485) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
PubChem CID171914485
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
SMILESCOc1ccc([C@H]2[C@H]3CN(CC(N)=O)C[C@H]3CN2C(=O)C2Cc3ccccc3C2)cc1
InChIInChI=1S/C25H29N3O3/c1-31-21-8-6-16(7-9-21)24-22-14-27(15-23(26)29)12-20(22)13-28(24)25(30)19-10-17-4-2-3-5-18(17)11-19/h2-9,19-20,22,24H,10-15H2,1H3,(H2,26,29)/t20-,22-,24-/m0/s1
InChIKeyNSLFBPLEBDEZQR-SSPYTLHUSA-N
XLogP2.03
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide with MolForge

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Related Compounds

2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171915519
[(3aR,4R,6aS)-2-(2-methoxyethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 171907093
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171914960
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-(pyridazine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170512103
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171909788
1-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713411
(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171711507
[(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 171908279
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171909377
1-[(3aR,4R,6aS)-2-(2-ethylsulfanylacetyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170502550
3-[(3R,3aR,7aS)-1-(cyclobutanecarbonyl)-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propanamide
CID 95795747
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 171330239

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide (CID 171914485) is 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide is COc1ccc([C@H]2[C@H]3CN(CC(N)=O)C[C@H]3CN2C(=O)C2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide?
The InChIKey is NSLFBPLEBDEZQR-SSPYTLHUSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-21-8-6-16(7-9-21)24-22-14-27(15-23(26)29)12-20(22)13-28(24)25(30)19-10-17-4-2-3-5-18(17)11-19/h2-9,19-20,22,24H,10-15H2,1H3,(H2,26,29)/t20-,22-,24-/m0/s1.
What are the key properties of 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide?
2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aS)-5-(2,3-dihydro-1H-indene-2-carbonyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide is sourced from PubChem (CID 171914485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).