(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C21H23N3OS — CID 124811509

IUPAC(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESCc1ccc(CN2C[C@@H]3CC[C@]4(N=C(c5ccccc5)NC4=O)[C@@H]3C2)s1
InChIInChI=1S/C21H23N3OS/c1-14-7-8-17(26-14)12-24-11-16-9-10-21(18(16)13-24)20(25)22-19(23-21)15-5-3-2-4-6-15/h2-8,16,18H,9-13H2,1H3,(H,22,23,25)/t16-,18+,21-/m0/s1
InChIKeyBHXPKMQXTSBESX-CDXJDZJCSA-N
MW365.50 g/mol
LogP3.21
Rot. Bonds3

About (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 124811509) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID124811509
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESCc1ccc(CN2C[C@@H]3CC[C@]4(N=C(c5ccccc5)NC4=O)[C@@H]3C2)s1
InChIInChI=1S/C21H23N3OS/c1-14-7-8-17(26-14)12-24-11-16-9-10-21(18(16)13-24)20(25)22-19(23-21)15-5-3-2-4-6-15/h2-8,16,18H,9-13H2,1H3,(H,22,23,25)/t16-,18+,21-/m0/s1
InChIKeyBHXPKMQXTSBESX-CDXJDZJCSA-N
XLogP3.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 124811509) is (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is Cc1ccc(CN2C[C@@H]3CC[C@]4(N=C(c5ccccc5)NC4=O)[C@@H]3C2)s1.
What is the InChIKey of (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is BHXPKMQXTSBESX-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-14-7-8-17(26-14)12-24-11-16-9-10-21(18(16)13-24)20(25)22-19(23-21)15-5-3-2-4-6-15/h2-8,16,18H,9-13H2,1H3,(H,22,23,25)/t16-,18+,21-/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 365.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-[(5-methylthiophen-2-yl)methyl]-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 124811509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).