N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide

C31H33IN4O — CID 10304239

IUPACN-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4nccnc4c3)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H33IN4O/c1-2-28(25-8-10-27(32)11-9-25)35-31(37)26-6-3-22(4-7-26)19-23-13-17-36(18-14-23)21-24-5-12-29-30(20-24)34-16-15-33-29/h3-12,15-16,20,23,28H,2,13-14,17-19,21H2,1H3,(H,35,37)/t28-/m1/s1
InChIKeyTYFIQDMWORPTGU-MUUNZHRXSA-N
MW604.54 g/mol
LogP6.57
Rot. Bonds8

About N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide

N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 10304239) has the molecular formula C31H33IN4O and a molecular weight of 604.54 g/mol. Its IUPAC name is N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide
PubChem CID10304239
Molecular FormulaC31H33IN4O
Molecular Weight604.54 g/mol
Exact Mass604.17
IUPAC NameN-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4nccnc4c3)CC2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H33IN4O/c1-2-28(25-8-10-27(32)11-9-25)35-31(37)26-6-3-22(4-7-26)19-23-13-17-36(18-14-23)21-24-5-12-29-30(20-24)34-16-15-33-29/h3-12,15-16,20,23,28H,2,13-14,17-19,21H2,1H3,(H,35,37)/t28-/m1/s1
InChIKeyTYFIQDMWORPTGU-MUUNZHRXSA-N
XLogP6.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide (CID 10304239) is N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide is CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4nccnc4c3)CC2)cc1)c1ccc(I)cc1.
What is the InChIKey of N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is TYFIQDMWORPTGU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33IN4O/c1-2-28(25-8-10-27(32)11-9-25)35-31(37)26-6-3-22(4-7-26)19-23-13-17-36(18-14-23)21-24-5-12-29-30(20-24)34-16-15-33-29/h3-12,15-16,20,23,28H,2,13-14,17-19,21H2,1H3,(H,35,37)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide?
N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 604.54 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-iodophenyl)propyl]-4-[[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 10304239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).