1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide

C33H40N4O5 — CID 174370790

IUPAC1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide
SMILES[H]/N=C(/CC(C)(CCN1CCC(C(N)=O)(c2ccccc2)CC1)c1cccnc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H40N4O5/c1-32(25-11-8-15-36-22-25,21-26(34)29(38)23-19-27(40-2)30(42-4)28(20-23)41-3)12-16-37-17-13-33(14-18-37,31(35)39)24-9-6-5-7-10-24/h5-11,15,19-20,22,34H,12-14,16-18,21H2,1-4H3,(H2,35,39)/b34-26-
InChIKeySDYLFQPQKBYQJD-CLIDGEQKSA-N
MW572.71 g/mol
LogP4.57
Rot. Bonds13

About 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide

1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 174370790) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide
PubChem CID174370790
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide
SMILES[H]/N=C(/CC(C)(CCN1CCC(C(N)=O)(c2ccccc2)CC1)c1cccnc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C33H40N4O5/c1-32(25-11-8-15-36-22-25,21-26(34)29(38)23-19-27(40-2)30(42-4)28(20-23)41-3)12-16-37-17-13-33(14-18-37,31(35)39)24-9-6-5-7-10-24/h5-11,15,19-20,22,34H,12-14,16-18,21H2,1-4H3,(H2,35,39)/b34-26-
InChIKeySDYLFQPQKBYQJD-CLIDGEQKSA-N
XLogP4.57
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide (CID 174370790) is 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide is [H]/N=C(/CC(C)(CCN1CCC(C(N)=O)(c2ccccc2)CC1)c1cccnc1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is SDYLFQPQKBYQJD-CLIDGEQKSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-32(25-11-8-15-36-22-25,21-26(34)29(38)23-19-27(40-2)30(42-4)28(20-23)41-3)12-16-37-17-13-33(14-18-37,31(35)39)24-9-6-5-7-10-24/h5-11,15,19-20,22,34H,12-14,16-18,21H2,1-4H3,(H2,35,39)/b34-26-.
What are the key properties of 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide?
1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-imino-3-methyl-6-oxo-3-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)hexyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 174370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).