5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide

C35H49N3O4 — CID 143321756

IUPAC5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
SMILESCOCCCCC1(CNC(=O)C2CC(C(=O)N(CCC(C)C)C3CC3)CN(C)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C35H49N3O4/c1-25(2)17-19-38(28-15-16-28)34(40)27-21-26(22-37(3)23-27)33(39)36-24-35(18-9-10-20-41-4)29-11-5-7-13-31(29)42-32-14-8-6-12-30(32)35/h5-8,11-14,25-28H,9-10,15-24H2,1-4H3,(H,36,39)
InChIKeyCZUDDBMNNLQPFJ-UHFFFAOYSA-N
MW575.79 g/mol
LogP5.62
Rot. Bonds13

About 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide

5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (PubChem CID 143321756) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
PubChem CID143321756
Molecular FormulaC35H49N3O4
Molecular Weight575.79 g/mol
Exact Mass575.37
IUPAC Name5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
SMILESCOCCCCC1(CNC(=O)C2CC(C(=O)N(CCC(C)C)C3CC3)CN(C)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C35H49N3O4/c1-25(2)17-19-38(28-15-16-28)34(40)27-21-26(22-37(3)23-27)33(39)36-24-35(18-9-10-20-41-4)29-11-5-7-13-31(29)42-32-14-8-6-12-30(32)35/h5-8,11-14,25-28H,9-10,15-24H2,1-4H3,(H,36,39)
InChIKeyCZUDDBMNNLQPFJ-UHFFFAOYSA-N
XLogP5.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
CID 90687434
tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69238020
ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321846
5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321786
tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69235466
5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
CID 143321838
9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
CID 159885017
(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
CID 143500125
N-cyclopropyl-2,6-dihydroxy-N-(3-methylbutyl)benzamide
CID 107689256
N-cyclopropyl-2-hydroxy-N-(3-methylbutyl)benzamide
CID 113224066
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
1-(2-bromophenyl)-N-cyclopropyl-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55733249

Frequently Asked Questions

What is the IUPAC name of 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The IUPAC name of 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (CID 143321756) is 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide is COCCCCC1(CNC(=O)C2CC(C(=O)N(CCC(C)C)C3CC3)CN(C)C2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The InChIKey is CZUDDBMNNLQPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-25(2)17-19-38(28-15-16-28)34(40)27-21-26(22-37(3)23-27)33(39)36-24-35(18-9-10-20-41-4)29-11-5-7-13-31(29)42-32-14-8-6-12-30(32)35/h5-8,11-14,25-28H,9-10,15-24H2,1-4H3,(H,36,39).
What are the key properties of 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide has a molecular weight of 575.79 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 143321756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).