6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine

C26H32N4 — CID 24850852

IUPAC6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@H]2CN(Cc3ccccc3)C[C@H]2NCCCc2ccccc2)n1
InChIInChI=1S/C26H32N4/c27-26-15-7-14-24(29-26)17-23-19-30(18-22-11-5-2-6-12-22)20-25(23)28-16-8-13-21-9-3-1-4-10-21/h1-7,9-12,14-15,23,25,28H,8,13,16-20H2,(H2,27,29)/t23-,25+/m0/s1
InChIKeyHEIYXPDPUGXBFQ-UKILVPOCSA-N
MW400.57 g/mol
LogP3.93
Rot. Bonds9

About 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine

6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 24850852) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID24850852
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@H]2CN(Cc3ccccc3)C[C@H]2NCCCc2ccccc2)n1
InChIInChI=1S/C26H32N4/c27-26-15-7-14-24(29-26)17-23-19-30(18-22-11-5-2-6-12-22)20-25(23)28-16-8-13-21-9-3-1-4-10-21/h1-7,9-12,14-15,23,25,28H,8,13,16-20H2,(H2,27,29)/t23-,25+/m0/s1
InChIKeyHEIYXPDPUGXBFQ-UKILVPOCSA-N
XLogP3.93
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 24850852) is 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine is Nc1cccc(C[C@H]2CN(Cc3ccccc3)C[C@H]2NCCCc2ccccc2)n1.
What is the InChIKey of 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is HEIYXPDPUGXBFQ-UKILVPOCSA-N. The full InChI is InChI=1S/C26H32N4/c27-26-15-7-14-24(29-26)17-23-19-30(18-22-11-5-2-6-12-22)20-25(23)28-16-8-13-21-9-3-1-4-10-21/h1-7,9-12,14-15,23,25,28H,8,13,16-20H2,(H2,27,29)/t23-,25+/m0/s1.
What are the key properties of 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine?
6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 400.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 24850852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).