(3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one

C35H48Cl4N4O2 — CID 101487367

IUPAC(3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one
SMILESO=C1N(c2ccccn2)C[C@@H](CCl)[C@]1(Cl)CCCCCCCCCCCCCCC[C@]1(Cl)C(=O)N(c2ccccn2)C[C@H]1CCl
InChIInChI=1S/C35H48Cl4N4O2/c36-24-28-26-42(30-18-12-16-22-40-30)32(44)34(28,38)20-14-10-8-6-4-2-1-3-5-7-9-11-15-21-35(39)29(25-37)27-43(33(35)45)31-19-13-17-23-41-31/h12-13,16-19,22-23,28-29H,1-11,14-15,20-21,24-27H2/t28-,29-,34-,35-/m1/s1
InChIKeyJNLNAECDLIIXRX-RVOFTLIFSA-N
MW698.61 g/mol
LogP9.39
Rot. Bonds20

About (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one

(3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one (PubChem CID 101487367) has the molecular formula C35H48Cl4N4O2 and a molecular weight of 698.61 g/mol. Its IUPAC name is (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one
PubChem CID101487367
Molecular FormulaC35H48Cl4N4O2
Molecular Weight698.61 g/mol
Exact Mass696.25
IUPAC Name(3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one
SMILESO=C1N(c2ccccn2)C[C@@H](CCl)[C@]1(Cl)CCCCCCCCCCCCCCC[C@]1(Cl)C(=O)N(c2ccccn2)C[C@H]1CCl
InChIInChI=1S/C35H48Cl4N4O2/c36-24-28-26-42(30-18-12-16-22-40-30)32(44)34(28,38)20-14-10-8-6-4-2-1-3-5-7-9-11-15-21-35(39)29(25-37)27-43(33(35)45)31-19-13-17-23-41-31/h12-13,16-19,22-23,28-29H,1-11,14-15,20-21,24-27H2/t28-,29-,34-,35-/m1/s1
InChIKeyJNLNAECDLIIXRX-RVOFTLIFSA-N
XLogP9.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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7-methyl-2-pyridin-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
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3,4-dichloro-1-pyridin-2-yl-2H-pyrrol-5-one
CID 20820538
5-methyl-3-pyridin-2-yl-1,3-oxazolidin-2-one
CID 102338604
4-(hydroxymethyl)-3-methyl-1-pyridin-2-ylpyrrolidin-2-one
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CID 70147922
4,7-diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one (CID 101487367) is (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one is O=C1N(c2ccccn2)C[C@@H](CCl)[C@]1(Cl)CCCCCCCCCCCCCCC[C@]1(Cl)C(=O)N(c2ccccn2)C[C@H]1CCl.
What is the InChIKey of (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one?
The InChIKey is JNLNAECDLIIXRX-RVOFTLIFSA-N. The full InChI is InChI=1S/C35H48Cl4N4O2/c36-24-28-26-42(30-18-12-16-22-40-30)32(44)34(28,38)20-14-10-8-6-4-2-1-3-5-7-9-11-15-21-35(39)29(25-37)27-43(33(35)45)31-19-13-17-23-41-31/h12-13,16-19,22-23,28-29H,1-11,14-15,20-21,24-27H2/t28-,29-,34-,35-/m1/s1.
What are the key properties of (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one?
(3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one has a molecular weight of 698.61 g/mol, XLogP of 9.39, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-chloro-3-[15-[(3R,4S)-3-chloro-4-(chloromethyl)-2-oxo-1-pyridin-2-ylpyrrolidin-3-yl]pentadecyl]-4-(chloromethyl)-1-pyridin-2-ylpyrrolidin-2-one is sourced from PubChem (CID 101487367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).