3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide

C23H35N5O2 — CID 25264118

IUPAC3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C1
InChIInChI=1S/C23H35N5O2/c1-17-5-4-12-28(17)22-11-13-26(16-22)20-8-6-19(7-9-20)24-23(30)27-14-10-21(15-27)25(3)18(2)29/h6-9,17,21-22H,4-5,10-16H2,1-3H3,(H,24,30)
InChIKeyQIACIVDGXFNLRA-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.83
Rot. Bonds4

About 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide

3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 25264118) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide
PubChem CID25264118
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C1
InChIInChI=1S/C23H35N5O2/c1-17-5-4-12-28(17)22-11-13-26(16-22)20-8-6-19(7-9-20)24-23(30)27-14-10-21(15-27)25(3)18(2)29/h6-9,17,21-22H,4-5,10-16H2,1-3H3,(H,24,30)
InChIKeyQIACIVDGXFNLRA-UHFFFAOYSA-N
XLogP2.83
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide (CID 25264118) is 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide is CC(=O)N(C)C1CCN(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2)C1.
What is the InChIKey of 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is QIACIVDGXFNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-17-5-4-12-28(17)22-11-13-26(16-22)20-8-6-19(7-9-20)24-23(30)27-14-10-21(15-27)25(3)18(2)29/h6-9,17,21-22H,4-5,10-16H2,1-3H3,(H,24,30).
What are the key properties of 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide?
3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(methyl)amino]-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 25264118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).