5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane

C46H65ClN6O5 — CID 159932684

IUPAC5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane
SMILESC1CCOC1.CC(C)(C)C1=NCC(N)=C1.CCN(CC)CC.COc1cc2nccc(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H28ClN3O4.C8H14N2.C6H15N.C4H8O/c1-28(2,3)26-10-16(15-32-26)9-18(33)11-17-5-6-19(12-22(17)29)36-24-7-8-31-23-14-25(35-4)21(27(30)34)13-20(23)24;1-8(2,3)7-4-6(9)5-10-7;1-4-7(5-2)6-3;1-2-4-5-3-1/h5-8,10,12-14H,9,11,15H2,1-4H3,(H2,30,34);4H,5,9H2,1-3H3;4-6H2,1-3H3;1-4H2
InChIKeyNZVQMNOGBJGJSJ-UHFFFAOYSA-N
MW817.52 g/mol
LogP9.19
Rot. Bonds11

About 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane

5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane (PubChem CID 159932684) has the molecular formula C46H65ClN6O5 and a molecular weight of 817.52 g/mol. Its IUPAC name is 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane.

Molecular Properties

Compound Name5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane
PubChem CID159932684
Molecular FormulaC46H65ClN6O5
Molecular Weight817.52 g/mol
Exact Mass816.47
IUPAC Name5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane
SMILESC1CCOC1.CC(C)(C)C1=NCC(N)=C1.CCN(CC)CC.COc1cc2nccc(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C28H28ClN3O4.C8H14N2.C6H15N.C4H8O/c1-28(2,3)26-10-16(15-32-26)9-18(33)11-17-5-6-19(12-22(17)29)36-24-7-8-31-23-14-25(35-4)21(27(30)34)13-20(23)24;1-8(2,3)7-4-6(9)5-10-7;1-4-7(5-2)6-3;1-2-4-5-3-1/h5-8,10,12-14H,9,11,15H2,1-4H3,(H2,30,34);4H,5,9H2,1-3H3;4-6H2,1-3H3;1-4H2
InChIKeyNZVQMNOGBJGJSJ-UHFFFAOYSA-N
XLogP9.19
TPSA154.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.52
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane?
The IUPAC name of 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane (CID 159932684) is 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane.
What is the SMILES notation for 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane?
The canonical SMILES for 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane is C1CCOC1.CC(C)(C)C1=NCC(N)=C1.CCN(CC)CC.COc1cc2nccc(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane?
The InChIKey is NZVQMNOGBJGJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4.C8H14N2.C6H15N.C4H8O/c1-28(2,3)26-10-16(15-32-26)9-18(33)11-17-5-6-19(12-22(17)29)36-24-7-8-31-23-14-25(35-4)21(27(30)34)13-20(23)24;1-8(2,3)7-4-6(9)5-10-7;1-4-7(5-2)6-3;1-2-4-5-3-1/h5-8,10,12-14H,9,11,15H2,1-4H3,(H2,30,34);4H,5,9H2,1-3H3;4-6H2,1-3H3;1-4H2.
What are the key properties of 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane?
5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane has a molecular weight of 817.52 g/mol, XLogP of 9.19, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2H-pyrrol-3-amine;4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;N,N-diethylethanamine;oxolane is sourced from PubChem (CID 159932684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).