2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide

C26H28N6O3 — CID 123908891

IUPAC2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)CC3=NC4C=CC=CC4C3)CC2)nc1
InChIInChI=1S/C26H28N6O3/c33-23(15-21-14-18-6-4-5-9-22(18)29-21)32-12-10-26(11-13-32,20-7-2-1-3-8-20)30-25-27-16-19(17-28-25)24(34)31-35/h1-9,16-18,22,35H,10-15H2,(H,31,34)(H,27,28,30)
InChIKeyVSZKGNNWGPKSGQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.87
Rot. Bonds6

About 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide

2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 123908891) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID123908891
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)CC3=NC4C=CC=CC4C3)CC2)nc1
InChIInChI=1S/C26H28N6O3/c33-23(15-21-14-18-6-4-5-9-22(18)29-21)32-12-10-26(11-13-32,20-7-2-1-3-8-20)30-25-27-16-19(17-28-25)24(34)31-35/h1-9,16-18,22,35H,10-15H2,(H,31,34)(H,27,28,30)
InChIKeyVSZKGNNWGPKSGQ-UHFFFAOYSA-N
XLogP2.87
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[[1-(hydroxymethyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469324
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
N-hydroxy-2-[[4-(2-methylphenyl)-1-[methyl(phenyl)carbamoyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469284
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596
2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide
CID 118016848
N-hydroxy-5-iodo-6-[(1-phenylcyclopropyl)amino]pyridine-3-carboxamide
CID 145095862
5-ethyl-6-[(4-fluoro-1-phenyl-4-propylcyclohexyl)amino]-N-hydroxypyridine-3-carboxamide
CID 123600486
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
2-[(1-phenylcyclopropyl)amino]pyrimidin-5-ol
CID 139332383
N-hydroxy-4-[(1-phenylcyclopropyl)amino]benzamide
CID 134492107

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide (CID 123908891) is 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)CC3=NC4C=CC=CC4C3)CC2)nc1.
What is the InChIKey of 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is VSZKGNNWGPKSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-23(15-21-14-18-6-4-5-9-22(18)29-21)32-12-10-26(11-13-32,20-7-2-1-3-8-20)30-25-27-16-19(17-28-25)24(34)31-35/h1-9,16-18,22,35H,10-15H2,(H,31,34)(H,27,28,30).
What are the key properties of 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide?
2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(3a,7a-dihydro-3H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 123908891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).