(3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C25H33N3O2 — CID 129439531

IUPAC(3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1C=NNC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=1S/C25H33N3O2/c1-16-12-18-10-7-11-25(2,3)21(18)13-19(16)14-27-28-24(30)22-20(15-26-23(22)29)17-8-5-4-6-9-17/h4-6,8-10,14,16,19-22H,7,11-13,15H2,1-3H3,(H,26,29)(H,28,30)/t16-,19-,20+,21-,22-/m1/s1
InChIKeyMRJRIRPLOONWPB-RECXWPGBSA-N
MW407.56 g/mol
LogP4.03
Rot. Bonds4

About (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 129439531) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID129439531
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1C=NNC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1
InChIInChI=1S/C25H33N3O2/c1-16-12-18-10-7-11-25(2,3)21(18)13-19(16)14-27-28-24(30)22-20(15-26-23(22)29)17-8-5-4-6-9-17/h4-6,8-10,14,16,19-22H,7,11-13,15H2,1-3H3,(H,26,29)(H,28,30)/t16-,19-,20+,21-,22-/m1/s1
InChIKeyMRJRIRPLOONWPB-RECXWPGBSA-N
XLogP4.03
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 129439531) is (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@@H]1C=NNC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is MRJRIRPLOONWPB-RECXWPGBSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-16-12-18-10-7-11-25(2,3)21(18)13-19(16)14-27-28-24(30)22-20(15-26-23(22)29)17-8-5-4-6-9-17/h4-6,8-10,14,16,19-22H,7,11-13,15H2,1-3H3,(H,26,29)(H,28,30)/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[(2S,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 129439531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).