4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide

C26H36ClN5O3 — CID 22941690

IUPAC4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(CCCCCCNC(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H36ClN5O3/c1-35-24-16-23(28)22(27)15-21(24)25(33)30-17-19-11-14-32(18-19)13-8-3-2-7-12-29-26(34)31-20-9-5-4-6-10-20/h4-6,9-10,15-16,19H,2-3,7-8,11-14,17-18,28H2,1H3,(H,30,33)(H2,29,31,34)/t19-/m1/s1
InChIKeyJYJTZEGDNDAXEZ-LJQANCHMSA-N
MW502.06 g/mol
LogP4.36
Rot. Bonds12

About 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 22941690) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID22941690
Molecular FormulaC26H36ClN5O3
Molecular Weight502.06 g/mol
Exact Mass501.25
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(CCCCCCNC(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H36ClN5O3/c1-35-24-16-23(28)22(27)15-21(24)25(33)30-17-19-11-14-32(18-19)13-8-3-2-7-12-29-26(34)31-20-9-5-4-6-10-20/h4-6,9-10,15-16,19H,2-3,7-8,11-14,17-18,28H2,1H3,(H,30,33)(H2,29,31,34)/t19-/m1/s1
InChIKeyJYJTZEGDNDAXEZ-LJQANCHMSA-N
XLogP4.36
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
CID 54547589
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
CID 54217784
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
CID 54330977
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-2-methoxy-N-[[1-[6-(1-methylindol-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
CID 10029792
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide (CID 22941690) is 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(CCCCCCNC(=O)Nc2ccccc2)C1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is JYJTZEGDNDAXEZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-35-24-16-23(28)22(27)15-21(24)25(33)30-17-19-11-14-32(18-19)13-8-3-2-7-12-29-26(34)31-20-9-5-4-6-10-20/h4-6,9-10,15-16,19H,2-3,7-8,11-14,17-18,28H2,1H3,(H,30,33)(H2,29,31,34)/t19-/m1/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 502.06 g/mol, XLogP of 4.36, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 22941690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).