7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

C30H33N3O5S — CID 98218724

IUPAC7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N[C@H]5CCCc6ccccc65)CC4)cc13)CCCC2
InChIInChI=1S/C30H33N3O5S/c34-29(32-25-11-5-7-19-6-1-2-8-22(19)25)20-14-16-33(17-15-20)39(37,38)21-12-13-27-24(18-21)28(30(35)36)23-9-3-4-10-26(23)31-27/h1-2,6,8,12-13,18,20,25H,3-5,7,9-11,14-17H2,(H,32,34)(H,35,36)/t25-/m0/s1
InChIKeyKOCIFCOJVAWNDU-VWLOTQADSA-N
MW547.68 g/mol
LogP4.41
Rot. Bonds5

About 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 98218724) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID98218724
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N[C@H]5CCCc6ccccc65)CC4)cc13)CCCC2
InChIInChI=1S/C30H33N3O5S/c34-29(32-25-11-5-7-19-6-1-2-8-22(19)25)20-14-16-33(17-15-20)39(37,38)21-12-13-27-24(18-21)28(30(35)36)23-9-3-4-10-26(23)31-27/h1-2,6,8,12-13,18,20,25H,3-5,7,9-11,14-17H2,(H,32,34)(H,35,36)/t25-/m0/s1
InChIKeyKOCIFCOJVAWNDU-VWLOTQADSA-N
XLogP4.41
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 98218724) is 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N[C@H]5CCCc6ccccc65)CC4)cc13)CCCC2.
What is the InChIKey of 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is KOCIFCOJVAWNDU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33N3O5S/c34-29(32-25-11-5-7-19-6-1-2-8-22(19)25)20-14-16-33(17-15-20)39(37,38)21-12-13-27-24(18-21)28(30(35)36)23-9-3-4-10-26(23)31-27/h1-2,6,8,12-13,18,20,25H,3-5,7,9-11,14-17H2,(H,32,34)(H,35,36)/t25-/m0/s1.
What are the key properties of 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 547.68 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 98218724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).