2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide

C49H69Cl2N7O9 — CID 87969532

IUPAC2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
SMILESCc1cn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c(=O)n1CCC(O)CO.O=C(NCC1(O)CCCCCC1)c1cc(-n2ccn(CCCOC3CCNCC3)c2=O)ccc1Cl
InChIInChI=1S/C26H37ClN4O4.C23H32ClN3O5/c27-23-7-6-20(18-22(23)24(32)29-19-26(34)10-3-1-2-4-11-26)31-16-15-30(25(31)33)14-5-17-35-21-8-12-28-13-9-21;1-16-13-27(22(31)26(16)11-8-18(29)14-28)17-6-7-20(24)19(12-17)21(30)25-15-23(32)9-4-2-3-5-10-23/h6-7,15-16,18,21,28,34H,1-5,8-14,17,19H2,(H,29,32);6-7,12-13,18,28-29,32H,2-5,8-11,14-15H2,1H3,(H,25,30)
InChIKeyVTRMEULWOJTUNQ-UHFFFAOYSA-N
MW971.04 g/mol
LogP5.43
Rot. Bonds17

About 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide

2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide (PubChem CID 87969532) has the molecular formula C49H69Cl2N7O9 and a molecular weight of 971.04 g/mol. Its IUPAC name is 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
PubChem CID87969532
Molecular FormulaC49H69Cl2N7O9
Molecular Weight971.04 g/mol
Exact Mass969.45
IUPAC Name2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide
SMILESCc1cn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c(=O)n1CCC(O)CO.O=C(NCC1(O)CCCCCC1)c1cc(-n2ccn(CCCOC3CCNCC3)c2=O)ccc1Cl
InChIInChI=1S/C26H37ClN4O4.C23H32ClN3O5/c27-23-7-6-20(18-22(23)24(32)29-19-26(34)10-3-1-2-4-11-26)31-16-15-30(25(31)33)14-5-17-35-21-8-12-28-13-9-21;1-16-13-27(22(31)26(16)11-8-18(29)14-28)17-6-7-20(24)19(12-17)21(30)25-15-23(32)9-4-2-3-5-10-23/h6-7,15-16,18,21,28,34H,1-5,8-14,17,19H2,(H,29,32);6-7,12-13,18,28-29,32H,2-5,8-11,14-15H2,1H3,(H,25,30)
InChIKeyVTRMEULWOJTUNQ-UHFFFAOYSA-N
XLogP5.43
TPSA214.24 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.04
LogP ≤ 55.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide (CID 87969532) is 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide is Cc1cn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c(=O)n1CCC(O)CO.O=C(NCC1(O)CCCCCC1)c1cc(-n2ccn(CCCOC3CCNCC3)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
The InChIKey is VTRMEULWOJTUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O4.C23H32ClN3O5/c27-23-7-6-20(18-22(23)24(32)29-19-26(34)10-3-1-2-4-11-26)31-16-15-30(25(31)33)14-5-17-35-21-8-12-28-13-9-21;1-16-13-27(22(31)26(16)11-8-18(29)14-28)17-6-7-20(24)19(12-17)21(30)25-15-23(32)9-4-2-3-5-10-23/h6-7,15-16,18,21,28,34H,1-5,8-14,17,19H2,(H,29,32);6-7,12-13,18,28-29,32H,2-5,8-11,14-15H2,1H3,(H,25,30).
What are the key properties of 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide?
2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide has a molecular weight of 971.04 g/mol, XLogP of 5.43, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(3,4-dihydroxybutyl)-4-methyl-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide;2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[2-oxo-3-(3-piperidin-4-yloxypropyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 87969532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).