N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide

C21H27N3O2 — CID 25265382

IUPACN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1
InChIInChI=1S/C21H27N3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25)/t16-,19-/m0/s1
InChIKeyAHORHYFCKLAFIO-LPHOPBHVSA-N
MW353.47 g/mol
LogP3.90
Rot. Bonds4

About N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide

N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide (PubChem CID 25265382) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide
PubChem CID25265382
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1
InChIInChI=1S/C21H27N3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25)/t16-,19-/m0/s1
InChIKeyAHORHYFCKLAFIO-LPHOPBHVSA-N
XLogP3.90
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.90
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 N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide?
The IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide (CID 25265382) is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide?
The canonical SMILES for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1.
What is the InChIKey of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide?
The InChIKey is AHORHYFCKLAFIO-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-12-18(5-6-20(15)22-21(25)17-8-11-26-14-17)23-10-7-19(13-23)24-9-3-4-16(24)2/h5-6,8,11-12,14,16,19H,3-4,7,9-10,13H2,1-2H3,(H,22,25)/t16-,19-/m0/s1.
What are the key properties of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide?
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide is sourced from PubChem (CID 25265382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).