N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide

C30H34N6O2 — CID 135331300

IUPACN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide
SMILESCc1ccc(Oc2cc(C(=O)Nc3cc(CN4CCC[C@H](N)C4)cc(-n4cnc(C)c4)c3)ccc2C)cn1
InChIInChI=1S/C30H34N6O2/c1-20-6-8-24(13-29(20)38-28-9-7-21(2)32-15-28)30(37)34-26-11-23(17-35-10-4-5-25(31)18-35)12-27(14-26)36-16-22(3)33-19-36/h6-9,11-16,19,25H,4-5,10,17-18,31H2,1-3H3,(H,34,37)/t25-/m0/s1
InChIKeyQWBKGBZJPCYNBF-VWLOTQADSA-N
MW510.64 g/mol
LogP5.16
Rot. Bonds7

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide (PubChem CID 135331300) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide
PubChem CID135331300
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide
SMILESCc1ccc(Oc2cc(C(=O)Nc3cc(CN4CCC[C@H](N)C4)cc(-n4cnc(C)c4)c3)ccc2C)cn1
InChIInChI=1S/C30H34N6O2/c1-20-6-8-24(13-29(20)38-28-9-7-21(2)32-15-28)30(37)34-26-11-23(17-35-10-4-5-25(31)18-35)12-27(14-26)36-16-22(3)33-19-36/h6-9,11-16,19,25H,4-5,10,17-18,31H2,1-3H3,(H,34,37)/t25-/m0/s1
InChIKeyQWBKGBZJPCYNBF-VWLOTQADSA-N
XLogP5.16
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide (CID 135331300) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide is Cc1ccc(Oc2cc(C(=O)Nc3cc(CN4CCC[C@H](N)C4)cc(-n4cnc(C)c4)c3)ccc2C)cn1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide?
The InChIKey is QWBKGBZJPCYNBF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20-6-8-24(13-29(20)38-28-9-7-21(2)32-15-28)30(37)34-26-11-23(17-35-10-4-5-25(31)18-35)12-27(14-26)36-16-22(3)33-19-36/h6-9,11-16,19,25H,4-5,10,17-18,31H2,1-3H3,(H,34,37)/t25-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide has a molecular weight of 510.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide is sourced from PubChem (CID 135331300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).