(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H29N3O3 — CID 124914004

IUPAC(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCc1ccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CCN2CCOCC2)o1
InChIInChI=1S/C19H29N3O3/c1-2-15-3-4-16(25-15)14-21-6-5-17-18(21)13-19(23)22(17)8-7-20-9-11-24-12-10-20/h3-4,17-18H,2,5-14H2,1H3/t17-,18+/m1/s1
InChIKeyKTONDAIEAQRUNB-MSOLQXFVSA-N
MW347.46 g/mol
LogP1.35
Rot. Bonds6

About (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124914004) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID124914004
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCc1ccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CCN2CCOCC2)o1
InChIInChI=1S/C19H29N3O3/c1-2-15-3-4-16(25-15)14-21-6-5-17-18(21)13-19(23)22(17)8-7-20-9-11-24-12-10-20/h3-4,17-18H,2,5-14H2,1H3/t17-,18+/m1/s1
InChIKeyKTONDAIEAQRUNB-MSOLQXFVSA-N
XLogP1.35
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690460
(3aS,6aR)-1-benzyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124788674
(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825964
(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386335
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458832
(3aR,6aS)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124795863
4-[[(3R)-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methyl]morpholine
CID 97158913
4-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]morpholine
CID 155546801
(2S)-1-[(5-methylfuran-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 95739472
2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97459423
[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823418

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 124914004) is (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCc1ccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CCN2CCOCC2)o1.
What is the InChIKey of (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is KTONDAIEAQRUNB-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-2-15-3-4-16(25-15)14-21-6-5-17-18(21)13-19(23)22(17)8-7-20-9-11-24-12-10-20/h3-4,17-18H,2,5-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 347.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124914004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).