lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate

C52H56AlCl2LiN10O5 — CID 159033488

IUPAClithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
SMILESC.COC(=O)c1cc(Cc2cc(C(=O)NCc3c(C)cc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(CO)c3ncc(Cl)cc3c2)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C26H24ClN5O3.C25H24ClN5O2.CH4.Al.Li.4H/c1-14-6-23(28)32-15(2)22(14)13-31-25(33)17-4-5-29-20(11-17)8-16-7-18-10-19(27)12-30-24(18)21(9-16)26(34)35-3;1-14-5-23(27)31-15(2)22(14)12-30-25(33)17-3-4-28-21(10-17)8-16-6-18-9-20(26)11-29-24(18)19(7-16)13-32;;;;;;;/h4-7,9-12H,8,13H2,1-3H3,(H2,28,32)(H,31,33);3-7,9-11,32H,8,12-13H2,1-2H3,(H2,27,31)(H,30,33);1H4;;;;;;/q;;;;+1;;;;-1
InChIKeyLOCSWKWNXXRCGZ-UHFFFAOYSA-N
MW1005.91 g/mol
LogP4.64
Rot. Bonds12

About lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate

lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate (PubChem CID 159033488) has the molecular formula C52H56AlCl2LiN10O5 and a molecular weight of 1005.91 g/mol. Its IUPAC name is lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate.

Molecular Properties

Compound Namelithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
PubChem CID159033488
Molecular FormulaC52H56AlCl2LiN10O5
Molecular Weight1005.91 g/mol
Exact Mass1004.38
IUPAC Namelithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
SMILESC.COC(=O)c1cc(Cc2cc(C(=O)NCc3c(C)cc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(CO)c3ncc(Cl)cc3c2)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C26H24ClN5O3.C25H24ClN5O2.CH4.Al.Li.4H/c1-14-6-23(28)32-15(2)22(14)13-31-25(33)17-4-5-29-20(11-17)8-16-7-18-10-19(27)12-30-24(18)21(9-16)26(34)35-3;1-14-5-23(27)31-15(2)22(14)12-30-25(33)17-3-4-28-21(10-17)8-16-6-18-9-20(26)11-29-24(18)19(7-16)13-32;;;;;;;/h4-7,9-12H,8,13H2,1-3H3,(H2,28,32)(H,31,33);3-7,9-11,32H,8,12-13H2,1-2H3,(H2,27,31)(H,30,33);1H4;;;;;;/q;;;;+1;;;;-1
InChIKeyLOCSWKWNXXRCGZ-UHFFFAOYSA-N
XLogP4.64
TPSA234.11 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.91
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
The IUPAC name of lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate (CID 159033488) is lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate.
What is the SMILES notation for lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
The canonical SMILES for lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate is C.COC(=O)c1cc(Cc2cc(C(=O)NCc3c(C)cc(N)nc3C)ccn2)cc2cc(Cl)cnc12.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cc2cc(CO)c3ncc(Cl)cc3c2)c1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
The InChIKey is LOCSWKWNXXRCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3.C25H24ClN5O2.CH4.Al.Li.4H/c1-14-6-23(28)32-15(2)22(14)13-31-25(33)17-4-5-29-20(11-17)8-16-7-18-10-19(27)12-30-24(18)21(9-16)26(34)35-3;1-14-5-23(27)31-15(2)22(14)12-30-25(33)17-3-4-28-21(10-17)8-16-6-18-9-20(26)11-29-24(18)19(7-16)13-32;;;;;;;/h4-7,9-12H,8,13H2,1-3H3,(H2,28,32)(H,31,33);3-7,9-11,32H,8,12-13H2,1-2H3,(H2,27,31)(H,30,33);1H4;;;;;;/q;;;;+1;;;;-1.
What are the key properties of lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate?
lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate has a molecular weight of 1005.91 g/mol, XLogP of 4.64, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate is sourced from PubChem (CID 159033488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).