4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine

C81H85Cl7N6O6 — CID 158868870

IUPAC4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine
SMILESNC1CC2(CCC(C3CCNc4ccccc43)CC2)C1.O=C(NC1CC2(CCC(C3CCNc4ccccc43)CC2)C1)c1ccc(Cl)cc1.O=C(NC1CC2(CCC(c3ccnc4ccccc34)CC2)C1)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C25H29ClN2O.C25H25ClN2O.C18H26N2.C7H5ClO2.C6Cl4O2/c2*26-19-7-5-18(6-8-19)24(29)28-20-15-25(16-20)12-9-17(10-13-25)21-11-14-27-23-4-2-1-3-22(21)23;19-14-11-18(12-14)8-5-13(6-9-18)15-7-10-20-17-4-2-1-3-16(15)17;8-6-3-1-5(2-4-6)7(9)10;7-1-2(8)6(12)4(10)3(9)5(1)11/h1-8,17,20-21,27H,9-16H2,(H,28,29);1-8,11,14,17,20H,9-10,12-13,15-16H2,(H,28,29);1-4,13-15,20H,5-12,19H2;1-4H,(H,9,10);
InChIKeyJBOZEEWOACBBCU-UHFFFAOYSA-N
MW1486.78 g/mol
LogP20.57
Rot. Bonds8

About 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine

4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine (PubChem CID 158868870) has the molecular formula C81H85Cl7N6O6 and a molecular weight of 1486.78 g/mol. Its IUPAC name is 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine.

Molecular Properties

Compound Name4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine
PubChem CID158868870
Molecular FormulaC81H85Cl7N6O6
Molecular Weight1486.78 g/mol
Exact Mass1482.44
IUPAC Name4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine
SMILESNC1CC2(CCC(C3CCNc4ccccc43)CC2)C1.O=C(NC1CC2(CCC(C3CCNc4ccccc43)CC2)C1)c1ccc(Cl)cc1.O=C(NC1CC2(CCC(c3ccnc4ccccc34)CC2)C1)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C25H29ClN2O.C25H25ClN2O.C18H26N2.C7H5ClO2.C6Cl4O2/c2*26-19-7-5-18(6-8-19)24(29)28-20-15-25(16-20)12-9-17(10-13-25)21-11-14-27-23-4-2-1-3-22(21)23;19-14-11-18(12-14)8-5-13(6-9-18)15-7-10-20-17-4-2-1-3-16(15)17;8-6-3-1-5(2-4-6)7(9)10;7-1-2(8)6(12)4(10)3(9)5(1)11/h1-8,17,20-21,27H,9-16H2,(H,28,29);1-8,11,14,17,20H,9-10,12-13,15-16H2,(H,28,29);1-4,13-15,20H,5-12,19H2;1-4H,(H,9,10);
InChIKeyJBOZEEWOACBBCU-UHFFFAOYSA-N
XLogP20.57
TPSA192.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.78
LogP ≤ 520.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine?
The IUPAC name of 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine (CID 158868870) is 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine.
What is the SMILES notation for 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine?
The canonical SMILES for 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine is NC1CC2(CCC(C3CCNc4ccccc43)CC2)C1.O=C(NC1CC2(CCC(C3CCNc4ccccc43)CC2)C1)c1ccc(Cl)cc1.O=C(NC1CC2(CCC(c3ccnc4ccccc34)CC2)C1)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine?
The InChIKey is JBOZEEWOACBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O.C25H25ClN2O.C18H26N2.C7H5ClO2.C6Cl4O2/c2*26-19-7-5-18(6-8-19)24(29)28-20-15-25(16-20)12-9-17(10-13-25)21-11-14-27-23-4-2-1-3-22(21)23;19-14-11-18(12-14)8-5-13(6-9-18)15-7-10-20-17-4-2-1-3-16(15)17;8-6-3-1-5(2-4-6)7(9)10;7-1-2(8)6(12)4(10)3(9)5(1)11/h1-8,17,20-21,27H,9-16H2,(H,28,29);1-8,11,14,17,20H,9-10,12-13,15-16H2,(H,28,29);1-4,13-15,20H,5-12,19H2;1-4H,(H,9,10);.
What are the key properties of 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine?
4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine has a molecular weight of 1486.78 g/mol, XLogP of 20.57, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;4-chloro-N-(7-quinolin-4-ylspiro[3.5]nonan-2-yl)benzamide;4-chloro-N-[7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-yl]benzamide;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione;7-(1,2,3,4-tetrahydroquinolin-4-yl)spiro[3.5]nonan-2-amine is sourced from PubChem (CID 158868870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).