[4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone

C50H56N6O6 — CID 135296690

IUPAC[4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC(c3nc4ccc(COc5cc(OC)cc(C(=O)N6CCC(c7nc8ccccc8n7CC7CC7)CC6)c5)cc4n3CC3CC3)CC2)c1
InChIInChI=1S/C50H56N6O6/c1-59-39-23-37(24-40(27-39)60-2)49(57)53-20-16-36(17-21-53)48-52-44-13-12-34(22-46(44)56(48)30-33-10-11-33)31-62-42-26-38(25-41(28-42)61-3)50(58)54-18-14-35(15-19-54)47-51-43-6-4-5-7-45(43)55(47)29-32-8-9-32/h4-7,12-13,22-28,32-33,35-36H,8-11,14-21,29-31H2,1-3H3
InChIKeyHZZUDYSMUSWKDV-UHFFFAOYSA-N
MW837.03 g/mol
LogP8.85
Rot. Bonds14

About [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 135296690) has the molecular formula C50H56N6O6 and a molecular weight of 837.03 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID135296690
Molecular FormulaC50H56N6O6
Molecular Weight837.03 g/mol
Exact Mass836.43
IUPAC Name[4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC(c3nc4ccc(COc5cc(OC)cc(C(=O)N6CCC(c7nc8ccccc8n7CC7CC7)CC6)c5)cc4n3CC3CC3)CC2)c1
InChIInChI=1S/C50H56N6O6/c1-59-39-23-37(24-40(27-39)60-2)49(57)53-20-16-36(17-21-53)48-52-44-13-12-34(22-46(44)56(48)30-33-10-11-33)31-62-42-26-38(25-41(28-42)61-3)50(58)54-18-14-35(15-19-54)47-51-43-6-4-5-7-45(43)55(47)29-32-8-9-32/h4-7,12-13,22-28,32-33,35-36H,8-11,14-21,29-31H2,1-3H3
InChIKeyHZZUDYSMUSWKDV-UHFFFAOYSA-N
XLogP8.85
TPSA113.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 135296690) is [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCC(c3nc4ccc(COc5cc(OC)cc(C(=O)N6CCC(c7nc8ccccc8n7CC7CC7)CC6)c5)cc4n3CC3CC3)CC2)c1.
What is the InChIKey of [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is HZZUDYSMUSWKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N6O6/c1-59-39-23-37(24-40(27-39)60-2)49(57)53-20-16-36(17-21-53)48-52-44-13-12-34(22-46(44)56(48)30-33-10-11-33)31-62-42-26-38(25-41(28-42)61-3)50(58)54-18-14-35(15-19-54)47-51-43-6-4-5-7-45(43)55(47)29-32-8-9-32/h4-7,12-13,22-28,32-33,35-36H,8-11,14-21,29-31H2,1-3H3.
What are the key properties of [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 837.03 g/mol, XLogP of 8.85, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(cyclopropylmethyl)-6-[[3-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidine-1-carbonyl]-5-methoxyphenoxy]methyl]benzimidazol-2-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 135296690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).