acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid

C31H34N4O6 — CID 173189431

IUPACacetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
SMILESCC(=O)O.O=C(O)CC1c2ccccc2C(=O)N(CC(=O)N2CCC(CNc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C29H30N4O4.C2H4O2/c34-27(32-15-12-20(13-16-32)18-31-26-11-5-6-14-30-26)19-33-25-10-4-3-8-22(25)24(17-28(35)36)21-7-1-2-9-23(21)29(33)37;1-2(3)4/h1-11,14,20,24H,12-13,15-19H2,(H,30,31)(H,35,36);1H3,(H,3,4)
InChIKeyOFQVIPNTUUYFQG-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.09
Rot. Bonds7

About acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid

acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid (PubChem CID 173189431) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
PubChem CID173189431
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Nameacetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
SMILESCC(=O)O.O=C(O)CC1c2ccccc2C(=O)N(CC(=O)N2CCC(CNc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C29H30N4O4.C2H4O2/c34-27(32-15-12-20(13-16-32)18-31-26-11-5-6-14-30-26)19-33-25-10-4-3-8-22(25)24(17-28(35)36)21-7-1-2-9-23(21)29(33)37;1-2(3)4/h1-11,14,20,24H,12-13,15-19H2,(H,30,31)(H,35,36);1H3,(H,3,4)
InChIKeyOFQVIPNTUUYFQG-UHFFFAOYSA-N
XLogP4.09
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
The IUPAC name of acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid (CID 173189431) is acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid.
What is the SMILES notation for acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
The canonical SMILES for acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid is CC(=O)O.O=C(O)CC1c2ccccc2C(=O)N(CC(=O)N2CCC(CNc3ccccn3)CC2)c2ccccc21.
What is the InChIKey of acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
The InChIKey is OFQVIPNTUUYFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4.C2H4O2/c34-27(32-15-12-20(13-16-32)18-31-26-11-5-6-14-30-26)19-33-25-10-4-3-8-22(25)24(17-28(35)36)21-7-1-2-9-23(21)29(33)37;1-2(3)4/h1-11,14,20,24H,12-13,15-19H2,(H,30,31)(H,35,36);1H3,(H,3,4).
What are the key properties of acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid has a molecular weight of 558.64 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[6-oxo-5-[2-oxo-2-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]ethyl]-11H-benzo[c][1]benzazepin-11-yl]acetic acid is sourced from PubChem (CID 173189431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).