[4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride

C75H92ClN19O12 — CID 159318516

IUPAC[4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride
SMILESC.COC(OC)(OC)OC.COc1nc2cccnc2n1C1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.Cl.Nc1cccnc1CC1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.O=C(c1nc2ccccc2[nH]1)N1CCC(Cc2ncccc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cccnc1CC1CCNCC1
InChIInChI=1S/C20H20N6O2.C19H19N5O3.C19H21N5O.C11H15N3O2.C5H12O4.CH4.ClH/c1-28-20-24-16-7-4-10-21-18(16)26(20)13-8-11-25(12-9-13)19(27)17-22-14-5-2-3-6-15(14)23-17;25-19(18-21-14-4-1-2-5-15(14)22-18)23-10-7-13(8-11-23)12-16-17(24(26)27)6-3-9-20-16;20-14-4-3-9-21-17(14)12-13-7-10-24(11-8-13)19(25)18-22-15-5-1-2-6-16(15)23-18;15-14(16)11-2-1-5-13-10(11)8-9-3-6-12-7-4-9;1-6-5(7-2,8-3)9-4;;/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,23);1-6,9,13H,7-8,10-12H2,(H,21,22);1-6,9,13H,7-8,10-12,20H2,(H,22,23);1-2,5,9,12H,3-4,6-8H2;1-4H3;1H4;1H
InChIKeyPKSZCRCMMCAEKP-UHFFFAOYSA-N
MW1487.13 g/mol
LogP11.16
Rot. Bonds17

About [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride

[4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride (PubChem CID 159318516) has the molecular formula C75H92ClN19O12 and a molecular weight of 1487.13 g/mol. Its IUPAC name is [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride.

Molecular Properties

Compound Name[4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride
PubChem CID159318516
Molecular FormulaC75H92ClN19O12
Molecular Weight1487.13 g/mol
Exact Mass1485.69
IUPAC Name[4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride
SMILESC.COC(OC)(OC)OC.COc1nc2cccnc2n1C1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.Cl.Nc1cccnc1CC1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.O=C(c1nc2ccccc2[nH]1)N1CCC(Cc2ncccc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cccnc1CC1CCNCC1
InChIInChI=1S/C20H20N6O2.C19H19N5O3.C19H21N5O.C11H15N3O2.C5H12O4.CH4.ClH/c1-28-20-24-16-7-4-10-21-18(16)26(20)13-8-11-25(12-9-13)19(27)17-22-14-5-2-3-6-15(14)23-17;25-19(18-21-14-4-1-2-5-15(14)22-18)23-10-7-13(8-11-23)12-16-17(24(26)27)6-3-9-20-16;20-14-4-3-9-21-17(14)12-13-7-10-24(11-8-13)19(25)18-22-15-5-1-2-6-16(15)23-18;15-14(16)11-2-1-5-13-10(11)8-9-3-6-12-7-4-9;1-6-5(7-2,8-3)9-4;;/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,23);1-6,9,13H,7-8,10-12H2,(H,21,22);1-6,9,13H,7-8,10-12,20H2,(H,22,23);1-2,5,9,12H,3-4,6-8H2;1-4H3;1H4;1H
InChIKeyPKSZCRCMMCAEKP-UHFFFAOYSA-N
XLogP11.16
TPSA386.83 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.13
LogP ≤ 511.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride?
The IUPAC name of [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride (CID 159318516) is [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride.
What is the SMILES notation for [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride?
The canonical SMILES for [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride is C.COC(OC)(OC)OC.COc1nc2cccnc2n1C1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.Cl.Nc1cccnc1CC1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.O=C(c1nc2ccccc2[nH]1)N1CCC(Cc2ncccc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cccnc1CC1CCNCC1.
What is the InChIKey of [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride?
The InChIKey is PKSZCRCMMCAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C19H19N5O3.C19H21N5O.C11H15N3O2.C5H12O4.CH4.ClH/c1-28-20-24-16-7-4-10-21-18(16)26(20)13-8-11-25(12-9-13)19(27)17-22-14-5-2-3-6-15(14)23-17;25-19(18-21-14-4-1-2-5-15(14)22-18)23-10-7-13(8-11-23)12-16-17(24(26)27)6-3-9-20-16;20-14-4-3-9-21-17(14)12-13-7-10-24(11-8-13)19(25)18-22-15-5-1-2-6-16(15)23-18;15-14(16)11-2-1-5-13-10(11)8-9-3-6-12-7-4-9;1-6-5(7-2,8-3)9-4;;/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,23);1-6,9,13H,7-8,10-12H2,(H,21,22);1-6,9,13H,7-8,10-12,20H2,(H,22,23);1-2,5,9,12H,3-4,6-8H2;1-4H3;1H4;1H.
What are the key properties of [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride?
[4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride has a molecular weight of 1487.13 g/mol, XLogP of 11.16, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-amino-2-pyridinyl)methyl]piperidin-1-yl]-(1H-benzimidazol-2-yl)methanone;1H-benzimidazol-2-yl-[4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone;methane;3-nitro-2-(piperidin-4-ylmethyl)pyridine;tetramethoxymethane;hydrochloride is sourced from PubChem (CID 159318516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).