4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide

C28H34N4O3S — CID 44628271

IUPAC4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCCn1cc2c(OCC3CCN(CCc4ccc(S(=O)(=O)NC)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C28H34N4O3S/c1-3-31-18-25-24-6-4-5-7-27(24)30-28(26(25)19-31)35-20-22-13-16-32(17-14-22)15-12-21-8-10-23(11-9-21)36(33,34)29-2/h4-11,18-19,22,29H,3,12-17,20H2,1-2H3
InChIKeySETYVYCKCWRWII-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.45
Rot. Bonds9

About 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide

4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 44628271) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID44628271
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCCn1cc2c(OCC3CCN(CCc4ccc(S(=O)(=O)NC)cc4)CC3)nc3ccccc3c2c1
InChIInChI=1S/C28H34N4O3S/c1-3-31-18-25-24-6-4-5-7-27(24)30-28(26(25)19-31)35-20-22-13-16-32(17-14-22)15-12-21-8-10-23(11-9-21)36(33,34)29-2/h4-11,18-19,22,29H,3,12-17,20H2,1-2H3
InChIKeySETYVYCKCWRWII-UHFFFAOYSA-N
XLogP4.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide (CID 44628271) is 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide is CCn1cc2c(OCC3CCN(CCc4ccc(S(=O)(=O)NC)cc4)CC3)nc3ccccc3c2c1.
What is the InChIKey of 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is SETYVYCKCWRWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-3-31-18-25-24-6-4-5-7-27(24)30-28(26(25)19-31)35-20-22-13-16-32(17-14-22)15-12-21-8-10-23(11-9-21)36(33,34)29-2/h4-11,18-19,22,29H,3,12-17,20H2,1-2H3.
What are the key properties of 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide?
4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 506.67 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-ethylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44628271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).