N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide

C28H30N4O2 — CID 86729307

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide
SMILESCC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1
InChIInChI=1S/C28H30N4O2/c1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27/h3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3
InChIKeyVAIDSUPAVKELPW-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.01
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide (PubChem CID 86729307) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide
PubChem CID86729307
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide
SMILESCC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1
InChIInChI=1S/C28H30N4O2/c1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27/h3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3
InChIKeyVAIDSUPAVKELPW-UHFFFAOYSA-N
XLogP4.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide (CID 86729307) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide is CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide?
The InChIKey is VAIDSUPAVKELPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27/h3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 86729307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).