1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one

C31H35N5O2 — CID 23063004

IUPAC1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one
SMILESCN1CCN(C(=O)Cn2c(=O)n(C3CCN(C4Cc5cccc6cccc4c56)CC3)c3ccccc32)CC1
InChIInChI=1S/C31H35N5O2/c1-32-16-18-34(19-17-32)29(37)21-35-26-10-2-3-11-27(26)36(31(35)38)24-12-14-33(15-13-24)28-20-23-8-4-6-22-7-5-9-25(28)30(22)23/h2-11,24,28H,12-21H2,1H3
InChIKeyRQBWYOCZNVZKSD-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.66
Rot. Bonds4

About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one (PubChem CID 23063004) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one
PubChem CID23063004
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one
SMILESCN1CCN(C(=O)Cn2c(=O)n(C3CCN(C4Cc5cccc6cccc4c56)CC3)c3ccccc32)CC1
InChIInChI=1S/C31H35N5O2/c1-32-16-18-34(19-17-32)29(37)21-35-26-10-2-3-11-27(26)36(31(35)38)24-12-14-33(15-13-24)28-20-23-8-4-6-22-7-5-9-25(28)30(22)23/h2-11,24,28H,12-21H2,1H3
InChIKeyRQBWYOCZNVZKSD-UHFFFAOYSA-N
XLogP3.66
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one (CID 23063004) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one is CN1CCN(C(=O)Cn2c(=O)n(C3CCN(C4Cc5cccc6cccc4c56)CC3)c3ccccc32)CC1.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one?
The InChIKey is RQBWYOCZNVZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-32-16-18-34(19-17-32)29(37)21-35-26-10-2-3-11-27(26)36(31(35)38)24-12-14-33(15-13-24)28-20-23-8-4-6-22-7-5-9-25(28)30(22)23/h2-11,24,28H,12-21H2,1H3.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one has a molecular weight of 509.65 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one is sourced from PubChem (CID 23063004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).