(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione

C27H32N4O5 — CID 42424315

IUPAC(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
SMILESCC(=O)N1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1
InChIInChI=1S/C27H32N4O5/c1-21(32)29-12-6-13-30(16-15-29)24(33)18-27(22-8-3-2-4-9-22)19-25(34)31(26(27)35)14-7-17-36-23-10-5-11-28-20-23/h2-5,8-11,20H,6-7,12-19H2,1H3/t27-/m0/s1
InChIKeyVDIOAJBTWXVMCB-MHZLTWQESA-N
MW492.58 g/mol
LogP2.02
Rot. Bonds8

About (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione

(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione (PubChem CID 42424315) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
PubChem CID42424315
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
SMILESCC(=O)N1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1
InChIInChI=1S/C27H32N4O5/c1-21(32)29-12-6-13-30(16-15-29)24(33)18-27(22-8-3-2-4-9-22)19-25(34)31(26(27)35)14-7-17-36-23-10-5-11-28-20-23/h2-5,8-11,20H,6-7,12-19H2,1H3/t27-/m0/s1
InChIKeyVDIOAJBTWXVMCB-MHZLTWQESA-N
XLogP2.02
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 45216583
(3R)-3-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 26355379
1-[2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 45216462
2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-propan-2-ylacetamide
CID 45187724
(3R)-3-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 98582039
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 125160373
2-[(3R)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
CID 42429191
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 26354778
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
2-[(3R)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 42485318
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45230903
(3R)-3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 42274081

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione (CID 42424315) is (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione is CC(=O)N1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)CC1.
What is the InChIKey of (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
The InChIKey is VDIOAJBTWXVMCB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O5/c1-21(32)29-12-6-13-30(16-15-29)24(33)18-27(22-8-3-2-4-9-22)19-25(34)31(26(27)35)14-7-17-36-23-10-5-11-28-20-23/h2-5,8-11,20H,6-7,12-19H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione?
(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione has a molecular weight of 492.58 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42424315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).