5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride

C77H77Cl4N15O10 — CID 158014162

IUPAC5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride
SMILESC.C.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.COC(=O)c1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.Cc1nc(N)ccc1CN.Cl
InChIInChI=1S/2C25H22ClN5O3.C18H13ClN2O4.C7H11N3.2CH4.ClH/c2*1-14-17(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;1-25-18(24)15-6-10(4-12-7-13(19)9-21-16(12)15)5-14-8-11(17(22)23)2-3-20-14;1-5-6(4-8)2-3-7(9)10-5;;;/h2*3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32);2-4,6-9H,5H2,1H3,(H,22,23);2-3H,4,8H2,1H3,(H2,9,10);2*1H4;1H
InChIKeyQJBHSSRBKLJOTM-UHFFFAOYSA-N
MW1514.37 g/mol
LogP13.24
Rot. Bonds17

About 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride

5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride (PubChem CID 158014162) has the molecular formula C77H77Cl4N15O10 and a molecular weight of 1514.37 g/mol. Its IUPAC name is 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride
PubChem CID158014162
Molecular FormulaC77H77Cl4N15O10
Molecular Weight1514.37 g/mol
Exact Mass1511.47
IUPAC Name5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride
SMILESC.C.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.COC(=O)c1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.Cc1nc(N)ccc1CN.Cl
InChIInChI=1S/2C25H22ClN5O3.C18H13ClN2O4.C7H11N3.2CH4.ClH/c2*1-14-17(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;1-25-18(24)15-6-10(4-12-7-13(19)9-21-16(12)15)5-14-8-11(17(22)23)2-3-20-14;1-5-6(4-8)2-3-7(9)10-5;;;/h2*3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32);2-4,6-9H,5H2,1H3,(H,22,23);2-3H,4,8H2,1H3,(H2,9,10);2*1H4;1H
InChIKeyQJBHSSRBKLJOTM-UHFFFAOYSA-N
XLogP13.24
TPSA394.49 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001514.37
LogP ≤ 513.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride with MolForge

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Related Compounds

US10023557, Example 93
CID 118665155
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CID 118665172
US10023557, Example 94
CID 118665190
US10023557, Example 92
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 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride?
The IUPAC name of 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride (CID 158014162) is 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride?
The canonical SMILES for 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride is C.C.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.COC(=O)c1cc(Cc2cc(C(=O)NCc3ccc(N)nc3C)ccn2)cc2cc(Cl)cnc12.COC(=O)c1cc(Cc2cc(C(=O)O)ccn2)cc2cc(Cl)cnc12.Cc1nc(N)ccc1CN.Cl.
What is the InChIKey of 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride?
The InChIKey is QJBHSSRBKLJOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22ClN5O3.C18H13ClN2O4.C7H11N3.2CH4.ClH/c2*1-14-17(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;1-25-18(24)15-6-10(4-12-7-13(19)9-21-16(12)15)5-14-8-11(17(22)23)2-3-20-14;1-5-6(4-8)2-3-7(9)10-5;;;/h2*3-7,9-11,13H,8,12H2,1-2H3,(H2,27,31)(H,30,32);2-4,6-9H,5H2,1H3,(H,22,23);2-3H,4,8H2,1H3,(H2,9,10);2*1H4;1H.
What are the key properties of 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride?
5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride has a molecular weight of 1514.37 g/mol, XLogP of 13.24, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride is sourced from PubChem (CID 158014162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).