4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide

C34H39ClN4O4 — CID 158035415

IUPAC4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide
SMILESCC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCN5CCCCC5)c(C(N)=O)cc34)cc2Cl)=C1
InChIInChI=1S/C34H39ClN4O4/c1-34(2,3)32-16-22(21-38-32)15-24(40)17-23-7-8-25(18-28(23)35)43-30-9-10-37-29-20-31(27(33(36)41)19-26(29)30)42-14-13-39-11-5-4-6-12-39/h7-10,16,18-20H,4-6,11-15,17,21H2,1-3H3,(H2,36,41)
InChIKeyFHRNRSJYCBMVAW-UHFFFAOYSA-N
MW603.16 g/mol
LogP6.57
Rot. Bonds11

About 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide (PubChem CID 158035415) has the molecular formula C34H39ClN4O4 and a molecular weight of 603.16 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide
PubChem CID158035415
Molecular FormulaC34H39ClN4O4
Molecular Weight603.16 g/mol
Exact Mass602.27
IUPAC Name4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide
SMILESCC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCN5CCCCC5)c(C(N)=O)cc34)cc2Cl)=C1
InChIInChI=1S/C34H39ClN4O4/c1-34(2,3)32-16-22(21-38-32)15-24(40)17-23-7-8-25(18-28(23)35)43-30-9-10-37-29-20-31(27(33(36)41)19-26(29)30)42-14-13-39-11-5-4-6-12-39/h7-10,16,18-20H,4-6,11-15,17,21H2,1-3H3,(H2,36,41)
InChIKeyFHRNRSJYCBMVAW-UHFFFAOYSA-N
XLogP6.57
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide?
The IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide (CID 158035415) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide is CC(C)(C)C1=NCC(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCN5CCCCC5)c(C(N)=O)cc34)cc2Cl)=C1.
What is the InChIKey of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide?
The InChIKey is FHRNRSJYCBMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O4/c1-34(2,3)32-16-22(21-38-32)15-24(40)17-23-7-8-25(18-28(23)35)43-30-9-10-37-29-20-31(27(33(36)41)19-26(29)30)42-14-13-39-11-5-4-6-12-39/h7-10,16,18-20H,4-6,11-15,17,21H2,1-3H3,(H2,36,41).
What are the key properties of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide?
4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide has a molecular weight of 603.16 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(2-piperidin-1-ylethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 158035415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).