1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one

C51H76N10O6 — CID 158590450

IUPAC1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one
SMILESC.C.COCCn1c(=O)n(C2CCN(C(=O)C3CCN(C(C)c4ccnc(N)c4)CC3)CC2)c2ccccc21.COCCn1c(=O)n(C2CCN(C(=O)C3CCNCC3)CC2)c2ccccc21
InChIInChI=1S/C28H38N6O3.C21H30N4O3.2CH4/c1-20(22-7-12-30-26(29)19-22)31-13-8-21(9-14-31)27(35)32-15-10-23(11-16-32)34-25-6-4-3-5-24(25)33(28(34)36)17-18-37-2;1-28-15-14-24-18-4-2-3-5-19(18)25(21(24)27)17-8-12-23(13-9-17)20(26)16-6-10-22-11-7-16;;/h3-7,12,19-21,23H,8-11,13-18H2,1-2H3,(H2,29,30);2-5,16-17,22H,6-15H2,1H3;2*1H4
InChIKeyHUJODXOFIXMOTG-UHFFFAOYSA-N
MW925.23 g/mol
LogP5.95
Rot. Bonds12

About 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one

1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 158590450) has the molecular formula C51H76N10O6 and a molecular weight of 925.23 g/mol. Its IUPAC name is 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one
PubChem CID158590450
Molecular FormulaC51H76N10O6
Molecular Weight925.23 g/mol
Exact Mass924.59
IUPAC Name1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one
SMILESC.C.COCCn1c(=O)n(C2CCN(C(=O)C3CCN(C(C)c4ccnc(N)c4)CC3)CC2)c2ccccc21.COCCn1c(=O)n(C2CCN(C(=O)C3CCNCC3)CC2)c2ccccc21
InChIInChI=1S/C28H38N6O3.C21H30N4O3.2CH4/c1-20(22-7-12-30-26(29)19-22)31-13-8-21(9-14-31)27(35)32-15-10-23(11-16-32)34-25-6-4-3-5-24(25)33(28(34)36)17-18-37-2;1-28-15-14-24-18-4-2-3-5-19(18)25(21(24)27)17-8-12-23(13-9-17)20(26)16-6-10-22-11-7-16;;/h3-7,12,19-21,23H,8-11,13-18H2,1-2H3,(H2,29,30);2-5,16-17,22H,6-15H2,1H3;2*1H4
InChIKeyHUJODXOFIXMOTG-UHFFFAOYSA-N
XLogP5.95
TPSA167.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one (CID 158590450) is 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one is C.C.COCCn1c(=O)n(C2CCN(C(=O)C3CCN(C(C)c4ccnc(N)c4)CC3)CC2)c2ccccc21.COCCn1c(=O)n(C2CCN(C(=O)C3CCNCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one?
The InChIKey is HUJODXOFIXMOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3.C21H30N4O3.2CH4/c1-20(22-7-12-30-26(29)19-22)31-13-8-21(9-14-31)27(35)32-15-10-23(11-16-32)34-25-6-4-3-5-24(25)33(28(34)36)17-18-37-2;1-28-15-14-24-18-4-2-3-5-19(18)25(21(24)27)17-8-12-23(13-9-17)20(26)16-6-10-22-11-7-16;;/h3-7,12,19-21,23H,8-11,13-18H2,1-2H3,(H2,29,30);2-5,16-17,22H,6-15H2,1H3;2*1H4.
What are the key properties of 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one?
1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 925.23 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[1-(2-amino-4-pyridinyl)ethyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)benzimidazol-2-one;methane;1-(2-methoxyethyl)-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 158590450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).