6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane

C54H54Cl2N10O7 — CID 159459188

IUPAC6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H22ClN5O3.C24H20ClN5O3.C4H8O.CH4/c1-14-17(3-4-22(27)31-14)12-30-24(32)16-5-6-28-20(11-16)8-15-7-18-10-19(26)13-29-23(18)21(9-15)25(33)34-2;1-13-16(2-3-21(26)30-13)11-29-23(31)15-4-5-27-19(10-15)7-14-6-17-9-18(25)12-28-22(17)20(8-14)24(32)33;1-2-4-5-3-1;/h3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32);2-6,8-10,12H,7,11H2,1H3,(H2,26,30)(H,29,31)(H,32,33);1-4H2;1H4
InChIKeyLUJDQUAVMRINDN-UHFFFAOYSA-N
MW1025.99 g/mol
LogP9.10
Rot. Bonds12

About 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane

6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane (PubChem CID 159459188) has the molecular formula C54H54Cl2N10O7 and a molecular weight of 1025.99 g/mol. Its IUPAC name is 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane.

Molecular Properties

Compound Name6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
PubChem CID159459188
Molecular FormulaC54H54Cl2N10O7
Molecular Weight1025.99 g/mol
Exact Mass1024.36
IUPAC Name6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H22ClN5O3.C24H20ClN5O3.C4H8O.CH4/c1-14-17(3-4-22(27)31-14)12-30-24(32)16-5-6-28-20(11-16)8-15-7-18-10-19(26)13-29-23(18)21(9-15)25(33)34-2;1-13-16(2-3-21(26)30-13)11-29-23(31)15-4-5-27-19(10-15)7-14-6-17-9-18(25)12-28-22(17)20(8-14)24(32)33;1-2-4-5-3-1;/h3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32);2-6,8-10,12H,7,11H2,1H3,(H2,26,30)(H,29,31)(H,32,33);1-4H2;1H4
InChIKeyLUJDQUAVMRINDN-UHFFFAOYSA-N
XLogP9.10
TPSA260.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.99
LogP ≤ 59.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane with MolForge

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Related Compounds

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CID 118665172
US10023557, Example 94
CID 118665190
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CID 118665210
US10023557, Example 97
CID 118665282
US10023557, Example 96
CID 118665320
US10023557, Example 84
CID 118665404
US10023557, Example 212
CID 124181946
US10308637, Example 209
CID 124181955
US10023557, Example 224
CID 124182897
US10023557, Example 219
CID 126501514
US10023557, Example 220
CID 126501515

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
The IUPAC name of 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane (CID 159459188) is 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane.
What is the SMILES notation for 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
The canonical SMILES for 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane is C.C1CCOC1.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2cc(C(=O)O)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
The InChIKey is LUJDQUAVMRINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3.C24H20ClN5O3.C4H8O.CH4/c1-14-17(3-4-22(27)31-14)12-30-24(32)16-5-6-28-20(11-16)8-15-7-18-10-19(26)13-29-23(18)21(9-15)25(33)34-2;1-13-16(2-3-21(26)30-13)11-29-23(31)15-4-5-27-19(10-15)7-14-6-17-9-18(25)12-28-22(17)20(8-14)24(32)33;1-2-4-5-3-1;/h3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32);2-6,8-10,12H,7,11H2,1H3,(H2,26,30)(H,29,31)(H,32,33);1-4H2;1H4.
What are the key properties of 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane?
6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane has a molecular weight of 1025.99 g/mol, XLogP of 9.10, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid;methane;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane is sourced from PubChem (CID 159459188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).