N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

C31H34N4O2 — CID 157454762

IUPACN-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1ccn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1
InChIInChI=1S/C31H34N4O2/c1-22-10-13-35(19-22)28-15-25(21-34-12-11-24(18-32)20-34)14-27(17-28)33-31(36)26-9-8-23(2)30(16-26)37-29-6-4-3-5-7-29/h3-10,13-17,19,24H,11-12,18,20-21,32H2,1-2H3,(H,33,36)/t24-/m1/s1
InChIKeyGVFKYWOKAMDCSU-XMMPIXPASA-N
MW494.64 g/mol
LogP5.92
Rot. Bonds8

About N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 157454762) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
PubChem CID157454762
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC NameN-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1ccn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1
InChIInChI=1S/C31H34N4O2/c1-22-10-13-35(19-22)28-15-25(21-34-12-11-24(18-32)20-34)14-27(17-28)33-31(36)26-9-8-23(2)30(16-26)37-29-6-4-3-5-7-29/h3-10,13-17,19,24H,11-12,18,20-21,32H2,1-2H3,(H,33,36)/t24-/m1/s1
InChIKeyGVFKYWOKAMDCSU-XMMPIXPASA-N
XLogP5.92
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The IUPAC name of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 157454762) is N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The canonical SMILES for N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1ccn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.
What is the InChIKey of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The InChIKey is GVFKYWOKAMDCSU-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34N4O2/c1-22-10-13-35(19-22)28-15-25(21-34-12-11-24(18-32)20-34)14-27(17-28)33-31(36)26-9-8-23(2)30(16-26)37-29-6-4-3-5-7-29/h3-10,13-17,19,24H,11-12,18,20-21,32H2,1-2H3,(H,33,36)/t24-/m1/s1.
What are the key properties of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 494.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 157454762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).