1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one

C30H40N6O3 — CID 46933530

IUPAC1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1
InChIInChI=1S/C30H40N6O3/c37-29(25-7-13-33(14-8-25)23-24-5-11-31-12-6-24)34-15-9-26(10-16-34)36-28-4-2-1-3-27(28)35(30(36)38)18-17-32-19-21-39-22-20-32/h1-6,11-12,25-26H,7-10,13-23H2
InChIKeyCULSXUUODLMOSV-UHFFFAOYSA-N
MW532.69 g/mol
LogP2.61
Rot. Bonds7

About 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one

1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 46933530) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID46933530
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1
InChIInChI=1S/C30H40N6O3/c37-29(25-7-13-33(14-8-25)23-24-5-11-31-12-6-24)34-15-9-26(10-16-34)36-28-4-2-1-3-27(28)35(30(36)38)18-17-32-19-21-39-22-20-32/h1-6,11-12,25-26H,7-10,13-23H2
InChIKeyCULSXUUODLMOSV-UHFFFAOYSA-N
XLogP2.61
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one (CID 46933530) is 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one is O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCOCC3)c3ccccc32)CC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is CULSXUUODLMOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c37-29(25-7-13-33(14-8-25)23-24-5-11-31-12-6-24)34-15-9-26(10-16-34)36-28-4-2-1-3-27(28)35(30(36)38)18-17-32-19-21-39-22-20-32/h1-6,11-12,25-26H,7-10,13-23H2.
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one?
1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 532.69 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 46933530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).