(3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C16H20N2O2S — CID 118741162

IUPAC(3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C(=O)c2ccsc2)N1CC1CC1
InChIInChI=1S/C16H20N2O2S/c19-15-4-3-13-14(18(15)9-11-1-2-11)5-7-17(13)16(20)12-6-8-21-10-12/h6,8,10-11,13-14H,1-5,7,9H2/t13-,14-/m1/s1
InChIKeyRDYCISCEJPJAOC-ZIAGYGMSSA-N
MW304.41 g/mol
LogP2.36
Rot. Bonds3

About (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 118741162) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID118741162
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C(=O)c2ccsc2)N1CC1CC1
InChIInChI=1S/C16H20N2O2S/c19-15-4-3-13-14(18(15)9-11-1-2-11)5-7-17(13)16(20)12-6-8-21-10-12/h6,8,10-11,13-14H,1-5,7,9H2/t13-,14-/m1/s1
InChIKeyRDYCISCEJPJAOC-ZIAGYGMSSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(5S,10S)-10-ethyl-1-methyl-9-(thiophen-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375550
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 97420779
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 97421660
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460088
[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 97460106
[(2S,4S)-4-fluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875949
2-Methyl-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738840
2-Ethyl-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738841
2-(Cyclopropylmethyl)-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118739680
2-(3-Methoxypropyl)-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118739681
1-(3-Methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-YL]pyrrolidin-2-one
CID 91925887
N-(2-pyrrolidin-1-ylethyl)-N-[(3S)-1-(thiophene-3-carbonyl)piperidin-3-yl]cyclobutanecarboxamide
CID 164633875

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 118741162) is (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2C(=O)c2ccsc2)N1CC1CC1.
What is the InChIKey of (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is RDYCISCEJPJAOC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-15-4-3-13-14(18(15)9-11-1-2-11)5-7-17(13)16(20)12-6-8-21-10-12/h6,8,10-11,13-14H,1-5,7,9H2/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 304.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(cyclopropylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 118741162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).