(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C19H23N3O — CID 97384384

IUPAC(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(CC3CC3)C[C@@H]12
InChIInChI=1S/C19H23N3O/c23-18-19(21-17(20-18)14-4-2-1-3-5-14)9-8-15-11-22(12-16(15)19)10-13-6-7-13/h1-5,13,15-16H,6-12H2,(H,20,21,23)/t15-,16+,19-/m1/s1
InChIKeyFEDNFBHTBICJOQ-JTDSTZFVSA-N
MW309.41 g/mol
LogP2.05
Rot. Bonds3

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

(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 97384384) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID97384384
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(CC3CC3)C[C@@H]12
InChIInChI=1S/C19H23N3O/c23-18-19(21-17(20-18)14-4-2-1-3-5-14)9-8-15-11-22(12-16(15)19)10-13-6-7-13/h1-5,13,15-16H,6-12H2,(H,20,21,23)/t15-,16+,19-/m1/s1
InChIKeyFEDNFBHTBICJOQ-JTDSTZFVSA-N
XLogP2.05
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6aS)-2-(cyclopropylmethyl)-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 (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 97384384) is (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is O=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(CC3CC3)C[C@@H]12.
What is the InChIKey of (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is FEDNFBHTBICJOQ-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H23N3O/c23-18-19(21-17(20-18)14-4-2-1-3-5-14)9-8-15-11-22(12-16(15)19)10-13-6-7-13/h1-5,13,15-16H,6-12H2,(H,20,21,23)/t15-,16+,19-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 309.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-(cyclopropylmethyl)-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 97384384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).