N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C28H35N3O — CID 92992346

IUPACN-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@H]1CN(Cc2cccn2C)C[C@@H]1CN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H35N3O/c1-21(2)31(28(32)23-12-6-5-7-13-23)18-24-17-30(19-25-14-10-16-29(25)4)20-27(24)26-15-9-8-11-22(26)3/h5-16,21,24,27H,17-20H2,1-4H3/t24-,27+/m1/s1
InChIKeyCDIYKANMJTXJDE-SQHAQQRYSA-N
MW429.61 g/mol
LogP5.10
Rot. Bonds7

About N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992346) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992346
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC NameN-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@H]1CN(Cc2cccn2C)C[C@@H]1CN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H35N3O/c1-21(2)31(28(32)23-12-6-5-7-13-23)18-24-17-30(19-25-14-10-16-29(25)4)20-27(24)26-15-9-8-11-22(26)3/h5-16,21,24,27H,17-20H2,1-4H3/t24-,27+/m1/s1
InChIKeyCDIYKANMJTXJDE-SQHAQQRYSA-N
XLogP5.10
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992346) is N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@H]1CN(Cc2cccn2C)C[C@@H]1CN(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is CDIYKANMJTXJDE-SQHAQQRYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-21(2)31(28(32)23-12-6-5-7-13-23)18-24-17-30(19-25-14-10-16-29(25)4)20-27(24)26-15-9-8-11-22(26)3/h5-16,21,24,27H,17-20H2,1-4H3/t24-,27+/m1/s1.
What are the key properties of N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 429.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).